Molecule SMILES: CC12C3C4C(CC14O)N23
Rotational constants A, B, C (GHz): 2.33332, 2.24038, 1.63024
Dipole moment mu (Debye): 1.1772
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 902.16
Zero-point vibrational energy (Hartree): 0.147426
Internal energy at 0 K (Hartree): -401.863972
Internal energy at 298.15 K (Hartree): -401.856472
Enthalpy at 298.15 K (Hartree): -401.855528
Free energy at 298.15 K (Hartree): -401.895346
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1748.0336235391
Atomization energy at 298.15 K (kcal/mol): -1759.3256479941
Atomization enthalpy at 298.15 K (kcal/mol): -1769.401560007
Atomization free energy at 298.15 K (kcal/mol): -1624.8435666951