Molecule SMILES: CC1C(C)C2COCC12
Rotational constants A, B, C (GHz): 2.18029, 1.73896, 1.37581
Dipole moment mu (Debye): 1.469
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1091.7524
Zero-point vibrational energy (Hartree): 0.20795
Internal energy at 0 K (Hartree): -388.291773
Internal energy at 298.15 K (Hartree): -388.283286
Enthalpy at 298.15 K (Hartree): -388.282342
Free energy at 298.15 K (Hartree): -388.324743
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -2164.401532764
Atomization energy at 298.15 K (kcal/mol): -2179.5175970651
Atomization enthalpy at 298.15 K (kcal/mol): -2192.558489103
Atomization free energy at 298.15 K (kcal/mol): -2009.0936827731