Molecule SMILES: C1CC1OC1CN=CO1
Rotational constants A, B, C (GHz): 4.36327, 1.03249, 0.9261
Dipole moment mu (Debye): 2.2341
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1282.2521
Zero-point vibrational energy (Hartree): 0.148199
Internal energy at 0 K (Hartree): -439.077061
Internal energy at 298.15 K (Hartree): -439.068994
Enthalpy at 298.15 K (Hartree): -439.06805
Free energy at 298.15 K (Hartree): -439.11093
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1745.0730360771
Atomization energy at 298.15 K (kcal/mol): -1756.00863542
Atomization enthalpy at 298.15 K (kcal/mol): -1766.084547433
Atomization free energy at 298.15 K (kcal/mol): -1623.192590516