Molecule SMILES: C1CN=C(OC1)CC=O
Rotational constants A, B, C (GHz): 4.16079, 0.93938, 0.79965
Dipole moment mu (Debye): 4.6268
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1406.553
Zero-point vibrational energy (Hartree): 0.147812
Internal energy at 0 K (Hartree): -439.114457
Internal energy at 298.15 K (Hartree): -439.105885
Enthalpy at 298.15 K (Hartree): -439.10494
Free energy at 298.15 K (Hartree): -439.148865
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1768.5393626411
Atomization energy at 298.15 K (kcal/mol): -1779.1580699391
Atomization enthalpy at 298.15 K (kcal/mol): -1789.233354443
Atomization free energy at 298.15 K (kcal/mol): -1646.9971444311