Molecule SMILES: O=CC1CN=CO1
Rotational constants A, B, C (GHz): 5.46285, 2.35891, 2.03628
Dipole moment mu (Debye): 2.6531
Isotropic polarizability alpha (Bohr^3): 50.85
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 634.2572
Zero-point vibrational energy (Hartree): 0.090567
Internal energy at 0 K (Hartree): -360.526142
Internal energy at 298.15 K (Hartree): -360.520058
Enthalpy at 298.15 K (Hartree): -360.519114
Free energy at 298.15 K (Hartree): -360.556736
Heat capacity at 298.15 K (cal/mol K): 20.794
Atomization energy at 0 K (kcal/mol): -1207.74774703
Atomization energy at 298.15 K (kcal/mol): -1214.5951252381
Atomization enthalpy at 298.15 K (kcal/mol): -1221.114316239
Atomization free energy at 298.15 K (kcal/mol): -1128.8083698481