Molecule SMILES: CC12CC1CC1(O)CC21
Rotational constants A, B, C (GHz): 2.8975, 1.38797, 1.27287
Dipole moment mu (Debye): 1.0576
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1112.4984
Zero-point vibrational energy (Hartree): 0.1827
Internal energy at 0 K (Hartree): -387.073152
Internal energy at 298.15 K (Hartree): -387.064793
Enthalpy at 298.15 K (Hartree): -387.063849
Free energy at 298.15 K (Hartree): -387.105279
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -2027.5575075891
Atomization energy at 298.15 K (kcal/mol): -2040.9767875541
Atomization enthalpy at 298.15 K (kcal/mol): -2052.831687582
Atomization free energy at 298.15 K (kcal/mol): -1885.0916292831