Molecule SMILES: CCOC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.38597, 0.97542, 0.88619
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1429.0733
Zero-point vibrational energy (Hartree): 0.180147
Internal energy at 0 K (Hartree): -424.160919
Internal energy at 298.15 K (Hartree): -424.151469
Enthalpy at 298.15 K (Hartree): -424.150525
Free energy at 298.15 K (Hartree): -424.195712
Heat capacity at 298.15 K (cal/mol K): 34.988
Atomization energy at 0 K (kcal/mol): -1945.956237229
Atomization energy at 298.15 K (kcal/mol): -1958.6902773661
Atomization enthalpy at 298.15 K (kcal/mol): -1970.545177394
Atomization free energy at 298.15 K (kcal/mol): -1804.907274245