Molecule SMILES: CC12C3C4C(C)(N13)C24O
Rotational constants A, B, C (GHz): 2.51357, 1.74183, 1.40566
Dipole moment mu (Debye): 2.4092
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1011.8435
Zero-point vibrational energy (Hartree): 0.145189
Internal energy at 0 K (Hartree): -401.835101
Internal energy at 298.15 K (Hartree): -401.826593
Enthalpy at 298.15 K (Hartree): -401.825649
Free energy at 298.15 K (Hartree): -401.867573
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1729.9168112001
Atomization energy at 298.15 K (kcal/mol): -1740.5763065831
Atomization enthalpy at 298.15 K (kcal/mol): -1750.652218596
Atomization free energy at 298.15 K (kcal/mol): -1607.4157592381