Molecule SMILES: CC1CN=C(CC=O)O1
Rotational constants A, B, C (GHz): 4.96969, 0.82661, 0.75358
Dipole moment mu (Debye): 4.0996
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1503.3505
Zero-point vibrational energy (Hartree): 0.146309
Internal energy at 0 K (Hartree): -439.12115
Internal energy at 298.15 K (Hartree): -439.111971
Enthalpy at 298.15 K (Hartree): -439.111027
Free energy at 298.15 K (Hartree): -439.15703
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1772.7392803781
Atomization energy at 298.15 K (kcal/mol): -1782.9770897131
Atomization enthalpy at 298.15 K (kcal/mol): -1793.053001726
Atomization free energy at 298.15 K (kcal/mol): -1652.1207554161