Molecule SMILES: CN1C2C=CCC12C=O
Rotational constants A, B, C (GHz): 2.59583, 1.5212, 1.24965
Dipole moment mu (Debye): 3.0768
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1064.024
Zero-point vibrational energy (Hartree): 0.147258
Internal energy at 0 K (Hartree): -401.938842
Internal energy at 298.15 K (Hartree): -401.930731
Enthalpy at 298.15 K (Hartree): -401.929787
Free energy at 298.15 K (Hartree): -401.971286
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1795.0152223691
Atomization energy at 298.15 K (kcal/mol): -1805.923838825
Atomization enthalpy at 298.15 K (kcal/mol): -1815.999750838
Atomization free energy at 298.15 K (kcal/mol): -1672.4966001551