Molecule SMILES: CCN1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.8217, 1.61199, 1.4196
Dipole moment mu (Debye): 1.5591
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1006.0204
Zero-point vibrational energy (Hartree): 0.163437
Internal energy at 0 K (Hartree): -365.045391
Internal energy at 298.15 K (Hartree): -365.03638
Enthalpy at 298.15 K (Hartree): -365.035436
Free energy at 298.15 K (Hartree): -365.078817
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1765.381109844
Atomization energy at 298.15 K (kcal/mol): -1776.6128934351
Atomization enthalpy at 298.15 K (kcal/mol): -1787.282428962
Atomization free energy at 298.15 K (kcal/mol): -1639.234858101