Molecule SMILES: C(C1CC1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.12785, 1.00853, 0.96595
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1321.2965
Zero-point vibrational energy (Hartree): 0.182516
Internal energy at 0 K (Hartree): -387.010751
Internal energy at 298.15 K (Hartree): -387.00248
Enthalpy at 298.15 K (Hartree): -387.001535
Free energy at 298.15 K (Hartree): -387.044383
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1988.4003184801
Atomization energy at 298.15 K (kcal/mol): -2001.8748192371
Atomization enthalpy at 298.15 K (kcal/mol): -2013.729091756
Atomization free energy at 298.15 K (kcal/mol): -1846.8788412191