Molecule SMILES: COC1(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.95953, 1.7886, 1.4062
Dipole moment mu (Debye): 2.5419
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 977.3314
Zero-point vibrational energy (Hartree): 0.175392
Internal energy at 0 K (Hartree): -386.120977
Internal energy at 298.15 K (Hartree): -386.112216
Enthalpy at 298.15 K (Hartree): -386.111272
Free energy at 298.15 K (Hartree): -386.153618
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1824.740323699
Atomization energy at 298.15 K (kcal/mol): -1837.0175372841
Atomization enthalpy at 298.15 K (kcal/mol): -1848.280068816
Atomization free energy at 298.15 K (kcal/mol): -1691.468079752