Molecule SMILES: CCN1C(C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.5847, 1.09247, 0.99833
Dipole moment mu (Debye): 1.6517
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1369.2174
Zero-point vibrational energy (Hartree): 0.191273
Internal energy at 0 K (Hartree): -404.345864
Internal energy at 298.15 K (Hartree): -404.335277
Enthalpy at 298.15 K (Hartree): -404.334333
Free energy at 298.15 K (Hartree): -404.381587
Heat capacity at 298.15 K (cal/mol K): 38.261
Atomization energy at 0 K (kcal/mol): -2049.739950739
Atomization energy at 298.15 K (kcal/mol): -2062.6490658871
Atomization enthalpy at 298.15 K (kcal/mol): -2075.09696192
Atomization free energy at 298.15 K (kcal/mol): -1902.5370069921