Molecule SMILES: C1CN(C=CC1=O)C=O
Rotational constants A, B, C (GHz): 4.50742, 1.04257, 0.87095
Dipole moment mu (Debye): 2.7538
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1252.6843
Zero-point vibrational energy (Hartree): 0.125948
Internal energy at 0 K (Hartree): -437.95077
Internal energy at 298.15 K (Hartree): -437.9431
Enthalpy at 298.15 K (Hartree): -437.942156
Free energy at 298.15 K (Hartree): -437.983253
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1666.166916872
Atomization energy at 298.15 K (kcal/mol): -1675.5745318001
Atomization enthalpy at 298.15 K (kcal/mol): -1684.464451803
Atomization free energy at 298.15 K (kcal/mol): -1556.787705609