Molecule SMILES: COC1CN=COC1=O
Rotational constants A, B, C (GHz): 2.95092, 1.43737, 1.02909
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1121.7923
Zero-point vibrational energy (Hartree): 0.124149
Internal energy at 0 K (Hartree): -475.048619
Internal energy at 298.15 K (Hartree): -475.04039
Enthalpy at 298.15 K (Hartree): -475.039446
Free energy at 298.15 K (Hartree): -475.08182
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1590.89219225
Atomization energy at 298.15 K (kcal/mol): -1599.9484021381
Atomization enthalpy at 298.15 K (kcal/mol): -1608.8383221411
Atomization free energy at 298.15 K (kcal/mol): -1481.707508777