Molecule SMILES: CC1CC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.66949, 2.46617, 1.69669
Dipole moment mu (Debye): 1.5814
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 869.4833
Zero-point vibrational energy (Hartree): 0.177662
Internal energy at 0 K (Hartree): -348.999745
Internal energy at 298.15 K (Hartree): -348.992122
Enthalpy at 298.15 K (Hartree): -348.991178
Free energy at 298.15 K (Hartree): -349.031002
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1885.3420053741
Atomization energy at 298.15 K (kcal/mol): -1898.3339517101
Atomization enthalpy at 298.15 K (kcal/mol): -1909.596483242
Atomization free energy at 298.15 K (kcal/mol): -1751.4573126431