Molecule SMILES: C1C=CN(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.33049, 1.19014, 0.91704
Dipole moment mu (Debye): 2.4034
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1212.4621
Zero-point vibrational energy (Hartree): 0.124829
Internal energy at 0 K (Hartree): -437.938878
Internal energy at 298.15 K (Hartree): -437.930902
Enthalpy at 298.15 K (Hartree): -437.929958
Free energy at 298.15 K (Hartree): -437.972161
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1658.704579844
Atomization energy at 298.15 K (kcal/mol): -1667.9201770181
Atomization enthalpy at 298.15 K (kcal/mol): -1676.810097021
Atomization free energy at 298.15 K (kcal/mol): -1549.8273757811