Molecule SMILES: CC1OC1C1CC(C)O1
Rotational constants A, B, C (GHz): 2.7307, 1.23502, 1.13325
Dipole moment mu (Debye): 1.4807
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1220.5608
Zero-point vibrational energy (Hartree): 0.181334
Internal energy at 0 K (Hartree): -424.198124
Internal energy at 298.15 K (Hartree): -424.188908
Enthalpy at 298.15 K (Hartree): -424.187964
Free energy at 298.15 K (Hartree): -424.232367
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -1969.3027095741
Atomization energy at 298.15 K (kcal/mol): -1982.1835868171
Atomization enthalpy at 298.15 K (kcal/mol): -1994.038486845
Atomization free energy at 298.15 K (kcal/mol): -1827.90861664