Molecule SMILES: CN1C2C=C(C)C(O)C12
Rotational constants A, B, C (GHz): 2.42002, 1.59137, 1.32836
Dipole moment mu (Debye): 2.6631
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1075.0659
Zero-point vibrational energy (Hartree): 0.170214
Internal energy at 0 K (Hartree): -403.120954
Internal energy at 298.15 K (Hartree): -403.111902
Enthalpy at 298.15 K (Hartree): -403.110957
Free energy at 298.15 K (Hartree): -403.154138
Heat capacity at 298.15 K (cal/mol K): 34.451
Atomization energy at 0 K (kcal/mol): -1908.949521463
Atomization energy at 298.15 K (kcal/mol): -1921.044757438
Atomization enthalpy at 298.15 K (kcal/mol): -1932.306033952
Atomization free energy at 298.15 K (kcal/mol): -1773.524294137