Molecule SMILES: CC1(COC2CC2)CO1
Rotational constants A, B, C (GHz): 3.05703, 1.05583, 1.00046
Dipole moment mu (Debye): 1.3962
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1319.0327
Zero-point vibrational energy (Hartree): 0.180079
Internal energy at 0 K (Hartree): -424.179425
Internal energy at 298.15 K (Hartree): -424.169803
Enthalpy at 298.15 K (Hartree): -424.168859
Free energy at 298.15 K (Hartree): -424.214923
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -1957.5689187831
Atomization energy at 298.15 K (kcal/mol): -1970.195027372
Atomization enthalpy at 298.15 K (kcal/mol): -1982.0499274
Atomization free energy at 298.15 K (kcal/mol): -1816.962349644