Molecule SMILES: COC1C(C)C1C1CO1
Rotational constants A, B, C (GHz): 2.76651, 1.05609, 0.90441
Dipole moment mu (Debye): 2.3933
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1388.1165
Zero-point vibrational energy (Hartree): 0.18045
Internal energy at 0 K (Hartree): -424.173362
Internal energy at 298.15 K (Hartree): -424.163436
Enthalpy at 298.15 K (Hartree): -424.162492
Free energy at 298.15 K (Hartree): -424.208939
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -1953.7643317161
Atomization energy at 298.15 K (kcal/mol): -1966.199677569
Atomization enthalpy at 298.15 K (kcal/mol): -1978.054577597
Atomization free energy at 298.15 K (kcal/mol): -1813.2073357881