Molecule SMILES: CC1(CC=O)CN=CO1
Rotational constants A, B, C (GHz): 3.51424, 1.05138, 1.00159
Dipole moment mu (Debye): 1.1162
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1230.5499
Zero-point vibrational energy (Hartree): 0.146269
Internal energy at 0 K (Hartree): -439.11368
Internal energy at 298.15 K (Hartree): -439.104738
Enthalpy at 298.15 K (Hartree): -439.103794
Free energy at 298.15 K (Hartree): -439.148514
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1768.0517881481
Atomization energy at 298.15 K (kcal/mol): -1778.438317116
Atomization enthalpy at 298.15 K (kcal/mol): -1788.514229129
Atomization free energy at 298.15 K (kcal/mol): -1646.776888772