Molecule SMILES: ON=C1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.98272, 1.522, 1.19025
Dipole moment mu (Debye): 2.9816
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1036.1225
Zero-point vibrational energy (Hartree): 0.125417
Internal energy at 0 K (Hartree): -437.839754
Internal energy at 298.15 K (Hartree): -437.832476
Enthalpy at 298.15 K (Hartree): -437.831532
Free energy at 298.15 K (Hartree): -437.871477
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1596.5033777281
Atomization energy at 298.15 K (kcal/mol): -1606.1569761841
Atomization enthalpy at 298.15 K (kcal/mol): -1615.046896187
Atomization free energy at 298.15 K (kcal/mol): -1486.6472596251