Molecule SMILES: CC1=C2CN3C(C23)C1O
Rotational constants A, B, C (GHz): 2.70528, 1.86814, 1.37384
Dipole moment mu (Debye): 2.3211
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 968.9232
Zero-point vibrational energy (Hartree): 0.147025
Internal energy at 0 K (Hartree): -401.820805
Internal energy at 298.15 K (Hartree): -401.812965
Enthalpy at 298.15 K (Hartree): -401.812021
Free energy at 298.15 K (Hartree): -401.852779
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1720.945942536
Atomization energy at 298.15 K (kcal/mol): -1732.0246139311
Atomization enthalpy at 298.15 K (kcal/mol): -1742.100525944
Atomization free energy at 298.15 K (kcal/mol): -1598.132391092