Molecule SMILES: OCC1(CN1C=O)C=O
Rotational constants A, B, C (GHz): 2.81896, 1.19579, 0.98667
Dipole moment mu (Debye): 2.5784
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1187.8919
Zero-point vibrational energy (Hartree): 0.121939
Internal energy at 0 K (Hartree): -475.014904
Internal energy at 298.15 K (Hartree): -475.005832
Enthalpy at 298.15 K (Hartree): -475.004888
Free energy at 298.15 K (Hartree): -475.049219
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1569.7357263151
Atomization energy at 298.15 K (kcal/mol): -1578.2629461161
Atomization enthalpy at 298.15 K (kcal/mol): -1587.1528661191
Atomization free energy at 298.15 K (kcal/mol): -1461.250087868