Molecule SMILES: COC1CC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.64359, 1.47844, 1.16427
Dipole moment mu (Debye): 1.5361
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1148.7917
Zero-point vibrational energy (Hartree): 0.182247
Internal energy at 0 K (Hartree): -424.204906
Internal energy at 298.15 K (Hartree): -424.196196
Enthalpy at 298.15 K (Hartree): -424.195252
Free energy at 298.15 K (Hartree): -424.238006
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1973.5584756121
Atomization energy at 298.15 K (kcal/mol): -1986.7568724091
Atomization enthalpy at 298.15 K (kcal/mol): -1998.611772437
Atomization free energy at 298.15 K (kcal/mol): -1831.447139891