Molecule SMILES: CC1CC(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.49657, 1.46436, 1.11999
Dipole moment mu (Debye): 3.778
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1156.1083
Zero-point vibrational energy (Hartree): 0.171554
Internal energy at 0 K (Hartree): -403.188729
Internal energy at 298.15 K (Hartree): -403.180159
Enthalpy at 298.15 K (Hartree): -403.179215
Free energy at 298.15 K (Hartree): -403.221782
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1951.4789439381
Atomization energy at 298.15 K (kcal/mol): -1963.876639251
Atomization enthalpy at 298.15 K (kcal/mol): -1975.138543274
Atomization free energy at 298.15 K (kcal/mol): -1815.9715129331