Molecule SMILES: CN1C(=O)C=CC12CC2
Rotational constants A, B, C (GHz): 2.91783, 1.58894, 1.12832
Dipole moment mu (Debye): 4.3656
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1081.344
Zero-point vibrational energy (Hartree): 0.148169
Internal energy at 0 K (Hartree): -401.982921
Internal energy at 298.15 K (Hartree): -401.974713
Enthalpy at 298.15 K (Hartree): -401.973769
Free energy at 298.15 K (Hartree): -402.015623
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1822.67519158
Atomization energy at 298.15 K (kcal/mol): -1833.522939663
Atomization enthalpy at 298.15 K (kcal/mol): -1843.598851676
Atomization free energy at 298.15 K (kcal/mol): -1700.318466688