Molecule SMILES: CC1CCC2(C)CC1O2
Rotational constants A, B, C (GHz): 2.94897, 1.41291, 1.27577
Dipole moment mu (Debye): 1.5851
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1140.5864
Zero-point vibrational energy (Hartree): 0.207071
Internal energy at 0 K (Hartree): -388.302447
Internal energy at 298.15 K (Hartree): -388.293884
Enthalpy at 298.15 K (Hartree): -388.29294
Free energy at 298.15 K (Hartree): -388.334859
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -2171.09956383
Atomization energy at 298.15 K (kcal/mol): -2186.1679374471
Atomization enthalpy at 298.15 K (kcal/mol): -2199.208829485
Atomization free energy at 298.15 K (kcal/mol): -2015.4415638171