Molecule SMILES: CC(=O)N1CC2CC1C2
Rotational constants A, B, C (GHz): 3.41972, 1.28701, 1.10518
Dipole moment mu (Debye): 3.9862
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1162.7908
Zero-point vibrational energy (Hartree): 0.172489
Internal energy at 0 K (Hartree): -403.167151
Internal energy at 298.15 K (Hartree): -403.158927
Enthalpy at 298.15 K (Hartree): -403.157983
Free energy at 298.15 K (Hartree): -403.200926
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1937.938554736
Atomization energy at 298.15 K (kcal/mol): -1950.553368163
Atomization enthalpy at 298.15 K (kcal/mol): -1961.815272186
Atomization free energy at 298.15 K (kcal/mol): -1802.884185229