Molecule SMILES: CC1CC2CC(C)(C1)O2
Rotational constants A, B, C (GHz): 2.66877, 1.49061, 1.2208
Dipole moment mu (Debye): 1.5046
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1153.977
Zero-point vibrational energy (Hartree): 0.206849
Internal energy at 0 K (Hartree): -388.298938
Internal energy at 298.15 K (Hartree): -388.290237
Enthalpy at 298.15 K (Hartree): -388.289292
Free energy at 298.15 K (Hartree): -388.331858
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -2168.8976347491
Atomization energy at 298.15 K (kcal/mol): -2183.8794121241
Atomization enthalpy at 298.15 K (kcal/mol): -2196.919676653
Atomization free energy at 298.15 K (kcal/mol): -2013.5584093081