Molecule SMILES: CN1C2CC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.55978, 1.90497, 1.50459
Dipole moment mu (Debye): 3.5052
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 945.5799
Zero-point vibrational energy (Hartree): 0.150339
Internal energy at 0 K (Hartree): -401.980428
Internal energy at 298.15 K (Hartree): -401.973119
Enthalpy at 298.15 K (Hartree): -401.972175
Free energy at 298.15 K (Hartree): -402.012025
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1821.1108116431
Atomization energy at 298.15 K (kcal/mol): -1832.5226903171
Atomization enthalpy at 298.15 K (kcal/mol): -1842.59860233
Atomization free energy at 298.15 K (kcal/mol): -1698.060689306