Molecule SMILES: CC1CC(C)N1C=O
Rotational constants A, B, C (GHz): 2.60561, 1.84436, 1.25998
Dipole moment mu (Debye): 3.993
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1027.1481
Zero-point vibrational energy (Hartree): 0.164786
Internal energy at 0 K (Hartree): -365.088076
Internal energy at 298.15 K (Hartree): -365.07936
Enthalpy at 298.15 K (Hartree): -365.078416
Free energy at 298.15 K (Hartree): -365.121578
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1792.1663315091
Atomization energy at 298.15 K (kcal/mol): -1803.5832302551
Atomization enthalpy at 298.15 K (kcal/mol): -1814.252765782
Atomization free energy at 298.15 K (kcal/mol): -1666.0677704501