Molecule SMILES: COC1CC1C(C)O
Rotational constants A, B, C (GHz): 3.54112, 1.24333, 1.07229
Dipole moment mu (Debye): 1.9378
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1185.4473
Zero-point vibrational energy (Hartree): 0.174627
Internal energy at 0 K (Hartree): -386.112185
Internal energy at 298.15 K (Hartree): -386.102627
Enthalpy at 298.15 K (Hartree): -386.101683
Free energy at 298.15 K (Hartree): -386.146727
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1819.2232645711
Atomization energy at 298.15 K (kcal/mol): -1831.0003534831
Atomization enthalpy at 298.15 K (kcal/mol): -1842.262885015
Atomization free energy at 298.15 K (kcal/mol): -1687.143915233