Molecule SMILES: CC1CC(O)C11COC1
Rotational constants A, B, C (GHz): 1.8982, 1.70848, 1.11096
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1178.0698
Zero-point vibrational energy (Hartree): 0.182002
Internal energy at 0 K (Hartree): -424.190904
Internal energy at 298.15 K (Hartree): -424.181799
Enthalpy at 298.15 K (Hartree): -424.180855
Free energy at 298.15 K (Hartree): -424.224801
Heat capacity at 298.15 K (cal/mol K): 34.438
Atomization energy at 0 K (kcal/mol): -1964.7720945941
Atomization energy at 298.15 K (kcal/mol): -1977.722625336
Atomization enthalpy at 298.15 K (kcal/mol): -1989.5775253641
Atomization free energy at 298.15 K (kcal/mol): -1823.160883546