Molecule SMILES: CC1CC11C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.82853, 1.32767, 1.20761
Dipole moment mu (Debye): 1.9241
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1169.256
Zero-point vibrational energy (Hartree): 0.180638
Internal energy at 0 K (Hartree): -387.012148
Internal energy at 298.15 K (Hartree): -387.003248
Enthalpy at 298.15 K (Hartree): -387.002304
Free energy at 298.15 K (Hartree): -387.045235
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1989.2769485531
Atomization energy at 298.15 K (kcal/mol): -2002.3567461491
Atomization enthalpy at 298.15 K (kcal/mol): -2014.211646177
Atomization free energy at 298.15 K (kcal/mol): -1847.4134788871