Molecule SMILES: CC1OCC11CC1(C)O
Rotational constants A, B, C (GHz): 2.61182, 1.30412, 1.08573
Dipole moment mu (Debye): 2.9685
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1216.4756
Zero-point vibrational energy (Hartree): 0.179868
Internal energy at 0 K (Hartree): -424.195231
Internal energy at 298.15 K (Hartree): -424.185494
Enthalpy at 298.15 K (Hartree): -424.184549
Free energy at 298.15 K (Hartree): -424.229415
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -1967.487326037
Atomization energy at 298.15 K (kcal/mol): -1980.0412710911
Atomization enthalpy at 298.15 K (kcal/mol): -1991.89554361
Atomization free energy at 298.15 K (kcal/mol): -1826.0562100721