Molecule SMILES: CC1NC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.55898, 1.72174, 1.26698
Dipole moment mu (Debye): 3.1495
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1055.2366
Zero-point vibrational energy (Hartree): 0.172967
Internal energy at 0 K (Hartree): -403.155523
Internal energy at 298.15 K (Hartree): -403.147591
Enthalpy at 298.15 K (Hartree): -403.146647
Free energy at 298.15 K (Hartree): -403.187976
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1930.6418800841
Atomization energy at 298.15 K (kcal/mol): -1943.439926139
Atomization enthalpy at 298.15 K (kcal/mol): -1954.701830162
Atomization free energy at 298.15 K (kcal/mol): -1794.757943679