Molecule SMILES: C1CC1C1C2COCC12
Rotational constants A, B, C (GHz): 3.19804, 1.16061, 1.1445
Dipole moment mu (Debye): 1.4256
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1209.0817
Zero-point vibrational energy (Hartree): 0.184738
Internal energy at 0 K (Hartree): -387.064842
Internal energy at 298.15 K (Hartree): -387.056875
Enthalpy at 298.15 K (Hartree): -387.055931
Free energy at 298.15 K (Hartree): -387.097666
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -2022.3429077991
Atomization energy at 298.15 K (kcal/mol): -2036.0081712921
Atomization enthalpy at 298.15 K (kcal/mol): -2047.86307132
Atomization free energy at 298.15 K (kcal/mol): -1880.3144032661