Molecule SMILES: CC1CC2(CC3OC23)O1
Rotational constants A, B, C (GHz): 4.12689, 1.12905, 1.07523
Dipole moment mu (Debye): 0.9899
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1192.9341
Zero-point vibrational energy (Hartree): 0.158193
Internal energy at 0 K (Hartree): -422.973025
Internal energy at 298.15 K (Hartree): -422.964924
Enthalpy at 298.15 K (Hartree): -422.963979
Free energy at 298.15 K (Hartree): -423.006024
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1828.3936810971
Atomization energy at 298.15 K (kcal/mol): -1840.1971253871
Atomization enthalpy at 298.15 K (kcal/mol): -1850.865405896
Atomization free energy at 298.15 K (kcal/mol): -1699.5899287391