Molecule SMILES: OC1(CC1C=O)C1CN1
Rotational constants A, B, C (GHz): 3.39578, 0.96941, 0.92564
Dipole moment mu (Debye): 3.0361
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1316.8615
Zero-point vibrational energy (Hartree): 0.146064
Internal energy at 0 K (Hartree): -439.044843
Internal energy at 298.15 K (Hartree): -439.035824
Enthalpy at 298.15 K (Hartree): -439.03488
Free energy at 298.15 K (Hartree): -439.079048
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1724.8559511151
Atomization energy at 298.15 K (kcal/mol): -1735.1941618901
Atomization enthalpy at 298.15 K (kcal/mol): -1745.270073903
Atomization free energy at 298.15 K (kcal/mol): -1603.186348578