Molecule SMILES: O=CCC1CN=CO1
Rotational constants A, B, C (GHz): 6.1652, 1.15814, 1.03455
Dipole moment mu (Debye): 1.1066
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1078.6451
Zero-point vibrational energy (Hartree): 0.11888
Internal energy at 0 K (Hartree): -399.819369
Internal energy at 298.15 K (Hartree): -399.811821
Enthalpy at 298.15 K (Hartree): -399.810877
Free energy at 298.15 K (Hartree): -399.852785
Heat capacity at 298.15 K (cal/mol K): 25.863
Atomization energy at 0 K (kcal/mol): -1487.5596577111
Atomization energy at 298.15 K (kcal/mol): -1496.154648484
Atomization enthalpy at 298.15 K (kcal/mol): -1504.452199991
Atomization free energy at 298.15 K (kcal/mol): -1387.89303075