Molecule SMILES: O=C1C2OCC1N=CO2
Rotational constants A, B, C (GHz): 2.32937, 2.01437, 1.89344
Dipole moment mu (Debye): 1.6002
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 825.3176
Zero-point vibrational energy (Hartree): 0.103283
Internal energy at 0 K (Hartree): -473.836499
Internal energy at 298.15 K (Hartree): -473.83003
Enthalpy at 298.15 K (Hartree): -473.829086
Free energy at 298.15 K (Hartree): -473.867419
Heat capacity at 298.15 K (cal/mol K): 24.879
Atomization energy at 0 K (kcal/mol): -1458.1276030841
Atomization energy at 298.15 K (kcal/mol): -1466.5111233241
Atomization enthalpy at 298.15 K (kcal/mol): -1474.215051317
Atomization free energy at 298.15 K (kcal/mol): -1360.882533354