Molecule SMILES: CC1CC1C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.18672, 1.04066, 1.02678
Dipole moment mu (Debye): 2.8645
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1304.3516
Zero-point vibrational energy (Hartree): 0.170503
Internal energy at 0 K (Hartree): -403.141133
Internal energy at 298.15 K (Hartree): -403.131988
Enthalpy at 298.15 K (Hartree): -403.131044
Free energy at 298.15 K (Hartree): -403.175553
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1921.6120255741
Atomization energy at 298.15 K (kcal/mol): -1933.648903212
Atomization enthalpy at 298.15 K (kcal/mol): -1944.910807235
Atomization free energy at 298.15 K (kcal/mol): -1786.962399372