Molecule SMILES: CC1CC2OC3CCC123
Rotational constants A, B, C (GHz): 2.59667, 1.63752, 1.30177
Dipole moment mu (Debye): 1.7627
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1078.113
Zero-point vibrational energy (Hartree): 0.183273
Internal energy at 0 K (Hartree): -387.046187
Internal energy at 298.15 K (Hartree): -387.038227
Enthalpy at 298.15 K (Hartree): -387.037283
Free energy at 298.15 K (Hartree): -387.078442
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -2010.636727404
Atomization energy at 298.15 K (kcal/mol): -2024.3063834601
Atomization enthalpy at 298.15 K (kcal/mol): -2036.161283488
Atomization free energy at 298.15 K (kcal/mol): -1868.25117025