Molecule SMILES: CC1CCC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.74154, 1.31239, 0.92787
Dipole moment mu (Debye): 5.6808
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1267.2041
Zero-point vibrational energy (Hartree): 0.172366
Internal energy at 0 K (Hartree): -403.204296
Internal energy at 298.15 K (Hartree): -403.195515
Enthalpy at 298.15 K (Hartree): -403.194571
Free energy at 298.15 K (Hartree): -403.237504
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1961.2473765411
Atomization energy at 298.15 K (kcal/mol): -1973.5126674551
Atomization enthalpy at 298.15 K (kcal/mol): -1984.774571478
Atomization free energy at 298.15 K (kcal/mol): -1825.8372094311