Molecule SMILES: O=C1NC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.18241, 1.52589, 1.50156
Dipole moment mu (Debye): 3.8895
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 904.8229
Zero-point vibrational energy (Hartree): 0.103788
Internal energy at 0 K (Hartree): -473.887444
Internal energy at 298.15 K (Hartree): -473.881053
Enthalpy at 298.15 K (Hartree): -473.880109
Free energy at 298.15 K (Hartree): -473.918267
Heat capacity at 298.15 K (cal/mol K): 25.318
Atomization energy at 0 K (kcal/mol): -1490.0960490891
Atomization energy at 298.15 K (kcal/mol): -1498.5285150311
Atomization enthalpy at 298.15 K (kcal/mol): -1506.232443024
Atomization free energy at 298.15 K (kcal/mol): -1392.7901109861