Molecule SMILES: OC1CC(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.74232, 0.98203, 0.83371
Dipole moment mu (Debye): 2.3256
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1388.0454
Zero-point vibrational energy (Hartree): 0.158014
Internal energy at 0 K (Hartree): -423.013073
Internal energy at 298.15 K (Hartree): -423.004005
Enthalpy at 298.15 K (Hartree): -423.00306
Free energy at 298.15 K (Hartree): -423.04761
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1853.5241615291
Atomization energy at 298.15 K (kcal/mol): -1864.720804616
Atomization enthalpy at 298.15 K (kcal/mol): -1875.389085125
Atomization free energy at 298.15 K (kcal/mol): -1725.6855180131