Molecule SMILES: CC12OC1C1CC2(C)O1
Rotational constants A, B, C (GHz): 2.324, 2.07338, 1.48951
Dipole moment mu (Debye): 0.5608
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 962.6532
Zero-point vibrational energy (Hartree): 0.15842
Internal energy at 0 K (Hartree): -422.979404
Internal energy at 298.15 K (Hartree): -422.971531
Enthalpy at 298.15 K (Hartree): -422.970587
Free energy at 298.15 K (Hartree): -423.011113
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1832.3965610081
Atomization energy at 298.15 K (kcal/mol): -1844.3430773501
Atomization enthalpy at 298.15 K (kcal/mol): -1855.011985368
Atomization free energy at 298.15 K (kcal/mol): -1702.7833220401