Molecule SMILES: OC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 4.11799, 2.428, 2.13229
Dipole moment mu (Debye): 2.5256
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 684.6844
Zero-point vibrational energy (Hartree): 0.120373
Internal energy at 0 K (Hartree): -362.559969
Internal energy at 298.15 K (Hartree): -362.554292
Enthalpy at 298.15 K (Hartree): -362.553348
Free energy at 298.15 K (Hartree): -362.589296
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1461.4596758741
Atomization energy at 298.15 K (kcal/mol): -1471.229363495
Atomization enthalpy at 298.15 K (kcal/mol): -1479.526915002
Atomization free energy at 298.15 K (kcal/mol): -1359.4831882841