Molecule SMILES: COC1(C)CC(O)C1C
Rotational constants A, B, C (GHz): 2.05576, 1.41398, 1.28375
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1197.3273
Zero-point vibrational energy (Hartree): 0.203368
Internal energy at 0 K (Hartree): -425.412449
Internal energy at 298.15 K (Hartree): -425.402109
Enthalpy at 298.15 K (Hartree): -425.401165
Free energy at 298.15 K (Hartree): -425.446926
Heat capacity at 298.15 K (cal/mol K): 39.188
Atomization energy at 0 K (kcal/mol): -2103.4509560851
Atomization energy at 298.15 K (kcal/mol): -2117.4036187001
Atomization enthalpy at 298.15 K (kcal/mol): -2130.444510738
Atomization free energy at 298.15 K (kcal/mol): -1948.832738485