Molecule SMILES: CC1(CC2COC2)CO1
Rotational constants A, B, C (GHz): 3.83226, 0.90039, 0.80596
Dipole moment mu (Debye): 2.1727
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1460.2809
Zero-point vibrational energy (Hartree): 0.181348
Internal energy at 0 K (Hartree): -424.184223
Internal energy at 298.15 K (Hartree): -424.174889
Enthalpy at 298.15 K (Hartree): -424.173945
Free energy at 298.15 K (Hartree): -424.219361
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1960.579706965
Atomization energy at 298.15 K (kcal/mol): -1973.3865381461
Atomization enthalpy at 298.15 K (kcal/mol): -1985.241438174
Atomization free energy at 298.15 K (kcal/mol): -1819.747234586