Molecule SMILES: c1c(ocn1)C=O
Rotational constants A, B, C (GHz): 8.66141, 2.09492, 1.68691
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 51.99
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 658.7293
Zero-point vibrational energy (Hartree): 0.0681
Internal energy at 0 K (Hartree): -359.350089
Internal energy at 298.15 K (Hartree): -359.344702
Enthalpy at 298.15 K (Hartree): -359.343758
Free energy at 298.15 K (Hartree): -359.379518
Heat capacity at 298.15 K (cal/mol K): 18.595
Atomization energy at 0 K (kcal/mol): -1097.6155249671
Atomization energy at 298.15 K (kcal/mol): -1103.12317146
Atomization enthalpy at 298.15 K (kcal/mol): -1108.456370451
Atomization free energy at 298.15 K (kcal/mol): -1031.316061572