Molecule SMILES: CC1C2CC(C)OC12C
Rotational constants A, B, C (GHz): 2.23787, 1.47981, 1.22522
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1199.055
Zero-point vibrational energy (Hartree): 0.204878
Internal energy at 0 K (Hartree): -388.299061
Internal energy at 298.15 K (Hartree): -388.289486
Enthalpy at 298.15 K (Hartree): -388.288542
Free energy at 298.15 K (Hartree): -388.332914
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -2168.9748183561
Atomization energy at 298.15 K (kcal/mol): -2183.4081528651
Atomization enthalpy at 298.15 K (kcal/mol): -2196.449044903
Atomization free energy at 298.15 K (kcal/mol): -2014.2210588121