Molecule SMILES: CC1(C)C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.88509, 1.25305, 1.16612
Dipole moment mu (Debye): 1.4697
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1210.417
Zero-point vibrational energy (Hartree): 0.20611
Internal energy at 0 K (Hartree): -388.295651
Internal energy at 298.15 K (Hartree): -388.286368
Enthalpy at 298.15 K (Hartree): -388.285424
Free energy at 298.15 K (Hartree): -388.329028
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -2166.8350126661
Atomization energy at 298.15 K (kcal/mol): -2181.4515798031
Atomization enthalpy at 298.15 K (kcal/mol): -2194.492471841
Atomization free energy at 298.15 K (kcal/mol): -2011.7825588381