Molecule SMILES: OC1C2CC=CCC12O
Rotational constants A, B, C (GHz): 2.2388, 1.64148, 1.44818
Dipole moment mu (Debye): 1.3496
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1022.9358
Zero-point vibrational energy (Hartree): 0.159688
Internal energy at 0 K (Hartree): -423.017394
Internal energy at 298.15 K (Hartree): -423.009103
Enthalpy at 298.15 K (Hartree): -423.008159
Free energy at 298.15 K (Hartree): -423.049647
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1856.2356279181
Atomization energy at 298.15 K (kcal/mol): -1867.919845498
Atomization enthalpy at 298.15 K (kcal/mol): -1878.588753516
Atomization free energy at 298.15 K (kcal/mol): -1726.963753846