Molecule SMILES: c1nc(oc(=O)n1)C=O
Rotational constants A, B, C (GHz): 4.02323, 1.24418, 0.9503
Dipole moment mu (Debye): 1.2802
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.1341
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1094.7414
Zero-point vibrational energy (Hartree): 0.065295
Internal energy at 0 K (Hartree): -488.730393
Internal energy at 298.15 K (Hartree): -488.723181
Enthalpy at 298.15 K (Hartree): -488.722237
Free energy at 298.15 K (Hartree): -488.763032
Heat capacity at 298.15 K (cal/mol K): 24.792
Atomization energy at 0 K (kcal/mol): -1243.2835817
Atomization energy at 298.15 K (kcal/mol): -1248.5345770121
Atomization enthalpy at 298.15 K (kcal/mol): -1254.45951699
Atomization free energy at 298.15 K (kcal/mol): -1166.86553568