Molecule SMILES: CCN1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.35583, 2.01275, 1.2147
Dipole moment mu (Debye): 3.7565
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1045.4831
Zero-point vibrational energy (Hartree): 0.164886
Internal energy at 0 K (Hartree): -365.09866
Internal energy at 298.15 K (Hartree): -365.089871
Enthalpy at 298.15 K (Hartree): -365.088926
Free energy at 298.15 K (Hartree): -365.132412
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1798.807886765
Atomization energy at 298.15 K (kcal/mol): -1810.1789773541
Atomization enthalpy at 298.15 K (kcal/mol): -1820.847885372
Atomization free energy at 298.15 K (kcal/mol): -1672.866202956