Molecule SMILES: COC1OC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.35871, 1.50841, 0.96273
Dipole moment mu (Debye): 5.8541
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1181.521
Zero-point vibrational energy (Hartree): 0.124437
Internal energy at 0 K (Hartree): -475.070956
Internal energy at 298.15 K (Hartree): -475.062457
Enthalpy at 298.15 K (Hartree): -475.061513
Free energy at 298.15 K (Hartree): -475.104303
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1604.9088607831
Atomization energy at 298.15 K (kcal/mol): -1613.795643241
Atomization enthalpy at 298.15 K (kcal/mol): -1622.685563244
Atomization free energy at 298.15 K (kcal/mol): -1495.815793624