Molecule SMILES: c1noc(=O)n1C=O
Rotational constants A, B, C (GHz): 3.86766, 2.03062, 1.33153
Dipole moment mu (Debye): 1.8122
Isotropic polarizability alpha (Bohr^3): 50.13
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 800.7707
Zero-point vibrational energy (Hartree): 0.060742
Internal energy at 0 K (Hartree): -450.628008
Internal energy at 298.15 K (Hartree): -450.621825
Enthalpy at 298.15 K (Hartree): -450.620881
Free energy at 298.15 K (Hartree): -450.658727
Heat capacity at 298.15 K (cal/mol K): 21.539
Atomization energy at 0 K (kcal/mol): -1082.884123683
Atomization energy at 298.15 K (kcal/mol): -1087.891645503
Atomization enthalpy at 298.15 K (kcal/mol): -1093.224216985
Atomization free energy at 298.15 K (kcal/mol): -1014.388378788