Molecule SMILES: CN1CC=CCC1C=O
Rotational constants A, B, C (GHz): 2.54264, 1.41479, 0.95779
Dipole moment mu (Debye): 2.5811
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1230.7096
Zero-point vibrational energy (Hartree): 0.170755
Internal energy at 0 K (Hartree): -403.154005
Internal energy at 298.15 K (Hartree): -403.14521
Enthalpy at 298.15 K (Hartree): -403.144266
Free energy at 298.15 K (Hartree): -403.187586
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1929.689321422
Atomization energy at 298.15 K (kcal/mol): -1941.9458272101
Atomization enthalpy at 298.15 K (kcal/mol): -1953.207731233
Atomization free energy at 298.15 K (kcal/mol): -1794.513215169