Molecule SMILES: CC12C3C4C(C1O)N4C23
Rotational constants A, B, C (GHz): 2.59023, 2.11732, 1.47235
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 921.0494
Zero-point vibrational energy (Hartree): 0.148577
Internal energy at 0 K (Hartree): -401.887485
Internal energy at 298.15 K (Hartree): -401.880179
Enthalpy at 298.15 K (Hartree): -401.879234
Free energy at 298.15 K (Hartree): -401.918747
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1762.7882426561
Atomization energy at 298.15 K (kcal/mol): -1774.2020038571
Atomization enthalpy at 298.15 K (kcal/mol): -1784.277288361
Atomization free energy at 298.15 K (kcal/mol): -1639.5279048041