Molecule SMILES: CC1CC11OCC1(C)O
Rotational constants A, B, C (GHz): 2.59464, 1.27805, 1.22481
Dipole moment mu (Debye): 2.3859
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1184.9501
Zero-point vibrational energy (Hartree): 0.179584
Internal energy at 0 K (Hartree): -424.196686
Internal energy at 298.15 K (Hartree): -424.18686
Enthalpy at 298.15 K (Hartree): -424.185916
Free energy at 298.15 K (Hartree): -424.231004
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1968.4003516321
Atomization energy at 298.15 K (kcal/mol): -1980.8984483851
Atomization enthalpy at 298.15 K (kcal/mol): -1992.7533484131
Atomization free energy at 298.15 K (kcal/mol): -1827.053321873