Molecule SMILES: c1cnc(=O)oc1C=O
Rotational constants A, B, C (GHz): 3.18693, 1.39636, 0.97094
Dipole moment mu (Debye): 6.095
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.1238
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1090.6675
Zero-point vibrational energy (Hartree): 0.077164
Internal energy at 0 K (Hartree): -472.674512
Internal energy at 298.15 K (Hartree): -472.667284
Enthalpy at 298.15 K (Hartree): -472.66634
Free energy at 298.15 K (Hartree): -472.707101
Heat capacity at 298.15 K (cal/mol K): 25.562
Atomization energy at 0 K (kcal/mol): -1356.8219226151
Atomization energy at 298.15 K (kcal/mol): -1362.952058036
Atomization enthalpy at 298.15 K (kcal/mol): -1369.469994019
Atomization free energy at 298.15 K (kcal/mol): -1273.995127178