Molecule SMILES: CC1CCC2N1CC2=O
Rotational constants A, B, C (GHz): 3.37809, 1.30805, 1.12755
Dipole moment mu (Debye): 2.4929
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1140.4228
Zero-point vibrational energy (Hartree): 0.171741
Internal energy at 0 K (Hartree): -403.158252
Internal energy at 298.15 K (Hartree): -403.150088
Enthalpy at 298.15 K (Hartree): -403.149144
Free energy at 298.15 K (Hartree): -403.191054
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1932.354352145
Atomization energy at 298.15 K (kcal/mol): -1945.006816112
Atomization enthalpy at 298.15 K (kcal/mol): -1956.268720135
Atomization free energy at 298.15 K (kcal/mol): -1796.6894163811