Molecule SMILES: Cc1noc(=O)n1C=O
Rotational constants A, B, C (GHz): 2.36205, 1.8423, 1.04178
Dipole moment mu (Debye): 5.7855
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1048.2507
Zero-point vibrational energy (Hartree): 0.0882
Internal energy at 0 K (Hartree): -489.921425
Internal energy at 298.15 K (Hartree): -489.913601
Enthalpy at 298.15 K (Hartree): -489.912657
Free energy at 298.15 K (Hartree): -489.954097
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1362.8152610741
Atomization energy at 298.15 K (kcal/mol): -1369.4593263661
Atomization enthalpy at 298.15 K (kcal/mol): -1376.5702583541
Atomization free energy at 298.15 K (kcal/mol): -1273.046961079