Molecule SMILES: CCN1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.66215, 1.60581, 1.08122
Dipole moment mu (Debye): 2.8688
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1207.2513
Zero-point vibrational energy (Hartree): 0.144587
Internal energy at 0 K (Hartree): -439.06529
Internal energy at 298.15 K (Hartree): -439.055681
Enthalpy at 298.15 K (Hartree): -439.054737
Free energy at 298.15 K (Hartree): -439.100284
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -1737.686627638
Atomization energy at 298.15 K (kcal/mol): -1747.654608103
Atomization enthalpy at 298.15 K (kcal/mol): -1757.730520116
Atomization free energy at 298.15 K (kcal/mol): -1616.512129702