Molecule SMILES: OC1(CC1)C12CC1CO2
Rotational constants A, B, C (GHz): 3.00064, 1.45462, 1.19312
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1089.0832
Zero-point vibrational energy (Hartree): 0.158195
Internal energy at 0 K (Hartree): -422.961544
Internal energy at 298.15 K (Hartree): -422.953252
Enthalpy at 298.15 K (Hartree): -422.952308
Free energy at 298.15 K (Hartree): -422.994346
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1821.1892502681
Atomization energy at 298.15 K (kcal/mol): -1832.8728403391
Atomization enthalpy at 298.15 K (kcal/mol): -1843.541748357
Atomization free energy at 298.15 K (kcal/mol): -1692.261878637