Molecule SMILES: CC1C=CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.58612, 1.33635, 1.06593
Dipole moment mu (Debye): 3.5025
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1134.063
Zero-point vibrational energy (Hartree): 0.148694
Internal energy at 0 K (Hartree): -401.974619
Internal energy at 298.15 K (Hartree): -401.966843
Enthalpy at 298.15 K (Hartree): -401.965898
Free energy at 298.15 K (Hartree): -402.007084
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1817.4656118621
Atomization energy at 298.15 K (kcal/mol): -1828.584443833
Atomization enthalpy at 298.15 K (kcal/mol): -1838.659728337
Atomization free energy at 298.15 K (kcal/mol): -1694.9601673371