Molecule SMILES: COC1CC1(O)C(C)O
Rotational constants A, B, C (GHz): 2.75252, 1.12563, 0.98166
Dipole moment mu (Debye): 1.3363
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1315.1832
Zero-point vibrational energy (Hartree): 0.179304
Internal energy at 0 K (Hartree): -461.332325
Internal energy at 298.15 K (Hartree): -461.321947
Enthalpy at 298.15 K (Hartree): -461.321003
Free energy at 298.15 K (Hartree): -461.367455
Heat capacity at 298.15 K (cal/mol K): 38.472
Atomization energy at 0 K (kcal/mol): -1916.8391921201
Atomization energy at 298.15 K (kcal/mol): -1928.9902763961
Atomization enthalpy at 298.15 K (kcal/mol): -1940.8451764241
Atomization free energy at 298.15 K (kcal/mol): -1775.745675997