Molecule SMILES: CC1CN2C=C(O)C=C12
Rotational constants A, B, C (GHz): 4.21248, 1.12594, 0.94931
Dipole moment mu (Debye): 2.1569
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1244.2613
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -401.947685
Internal energy at 298.15 K (Hartree): -401.939293
Enthalpy at 298.15 K (Hartree): -401.938349
Free energy at 298.15 K (Hartree): -401.980804
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1800.564284456
Atomization energy at 298.15 K (kcal/mol): -1811.2965708831
Atomization enthalpy at 298.15 K (kcal/mol): -1821.372482896
Atomization free energy at 298.15 K (kcal/mol): -1678.469230817