Molecule SMILES: CC1CC(O)CC11CO1
Rotational constants A, B, C (GHz): 2.54456, 1.39608, 1.17915
Dipole moment mu (Debye): 1.6619
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1148.7191
Zero-point vibrational energy (Hartree): 0.182327
Internal energy at 0 K (Hartree): -424.221005
Internal energy at 298.15 K (Hartree): -424.212104
Enthalpy at 298.15 K (Hartree): -424.21116
Free energy at 298.15 K (Hartree): -424.254917
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1983.6607430031
Atomization energy at 298.15 K (kcal/mol): -1996.739285581
Atomization enthalpy at 298.15 K (kcal/mol): -2008.594185609
Atomization free energy at 298.15 K (kcal/mol): -1842.05894459