Molecule SMILES: O=C1NC2C1COC2=O
Rotational constants A, B, C (GHz): 3.23928, 1.49851, 1.21329
Dipole moment mu (Debye): 2.8118
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 979.9267
Zero-point vibrational energy (Hartree): 0.102851
Internal energy at 0 K (Hartree): -473.878796
Internal energy at 298.15 K (Hartree): -473.871776
Enthalpy at 298.15 K (Hartree): -473.870832
Free energy at 298.15 K (Hartree): -473.910761
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1484.6693512571
Atomization energy at 298.15 K (kcal/mol): -1492.7071140381
Atomization enthalpy at 298.15 K (kcal/mol): -1500.411042031
Atomization free energy at 298.15 K (kcal/mol): -1388.080028432