Molecule SMILES: CCN1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.30483, 1.43891, 1.18567
Dipole moment mu (Debye): 3.5178
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1103.8997
Zero-point vibrational energy (Hartree): 0.165042
Internal energy at 0 K (Hartree): -365.096966
Internal energy at 298.15 K (Hartree): -365.088025
Enthalpy at 298.15 K (Hartree): -365.087081
Free energy at 298.15 K (Hartree): -365.131095
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1797.744886519
Atomization energy at 298.15 K (kcal/mol): -1809.0205957401
Atomization enthalpy at 298.15 K (kcal/mol): -1819.690131267
Atomization free energy at 298.15 K (kcal/mol): -1672.039773603