Molecule SMILES: ON=C1CCC1CC=O
Rotational constants A, B, C (GHz): 2.45113, 1.05118, 0.76832
Dipole moment mu (Debye): 3.0587
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1438.527
Zero-point vibrational energy (Hartree): 0.145323
Internal energy at 0 K (Hartree): -439.040506
Internal energy at 298.15 K (Hartree): -439.031116
Enthalpy at 298.15 K (Hartree): -439.030171
Free energy at 298.15 K (Hartree): -439.075921
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1722.134444582
Atomization energy at 298.15 K (kcal/mol): -1732.239849518
Atomization enthalpy at 298.15 K (kcal/mol): -1742.315134022
Atomization free energy at 298.15 K (kcal/mol): -1601.224127935