Molecule SMILES: COC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.31551, 1.34499, 1.23711
Dipole moment mu (Debye): 0.5368
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1118.2773
Zero-point vibrational energy (Hartree): 0.184427
Internal energy at 0 K (Hartree): -424.212734
Internal energy at 298.15 K (Hartree): -424.204731
Enthalpy at 298.15 K (Hartree): -424.203787
Free energy at 298.15 K (Hartree): -424.245168
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1978.4706160641
Atomization energy at 298.15 K (kcal/mol): -1992.112661724
Atomization enthalpy at 298.15 K (kcal/mol): -2003.967561752
Atomization free energy at 298.15 K (kcal/mol): -1835.941359349