Molecule SMILES: CN1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.70672, 2.03936, 1.72129
Dipole moment mu (Debye): 3.3232
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 829.4798
Zero-point vibrational energy (Hartree): 0.115851
Internal energy at 0 K (Hartree): -399.770732
Internal energy at 298.15 K (Hartree): -399.76246
Enthalpy at 298.15 K (Hartree): -399.761516
Free energy at 298.15 K (Hartree): -399.803538
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1457.039502478
Atomization energy at 298.15 K (kcal/mol): -1465.180176735
Atomization enthalpy at 298.15 K (kcal/mol): -1473.477728242
Atomization free energy at 298.15 K (kcal/mol): -1356.990095027