Molecule SMILES: CN=C1OC(=O)OC1C
Rotational constants A, B, C (GHz): 2.40647, 1.47995, 0.96791
Dipole moment mu (Debye): 3.2944
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1194.563
Zero-point vibrational energy (Hartree): 0.123337
Internal energy at 0 K (Hartree): -475.088492
Internal energy at 298.15 K (Hartree): -475.079764
Enthalpy at 298.15 K (Hartree): -475.07882
Free energy at 298.15 K (Hartree): -475.122607
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1615.912858607
Atomization energy at 298.15 K (kcal/mol): -1624.6559415041
Atomization enthalpy at 298.15 K (kcal/mol): -1633.5458615071
Atomization free energy at 298.15 K (kcal/mol): -1507.30171836