Molecule SMILES: c1c(ocnc1=O)CO
Rotational constants A, B, C (GHz): 3.09612, 1.25703, 0.90249
Dipole moment mu (Debye): 5.1595
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1191.3305
Zero-point vibrational energy (Hartree): 0.101396
Internal energy at 0 K (Hartree): -473.861377
Internal energy at 298.15 K (Hartree): -473.85363
Enthalpy at 298.15 K (Hartree): -473.852686
Free energy at 298.15 K (Hartree): -473.894261
Heat capacity at 298.15 K (cal/mol K): 27.997
Atomization energy at 0 K (kcal/mol): -1473.7387719861
Atomization energy at 298.15 K (kcal/mol): -1481.3203357241
Atomization enthalpy at 298.15 K (kcal/mol): -1489.0242637171
Atomization free energy at 298.15 K (kcal/mol): -1377.726129932