Molecule SMILES: CC1(C)CC(CCO)O1
Rotational constants A, B, C (GHz): 3.78053, 0.75519, 0.73897
Dipole moment mu (Debye): 0.9918
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1673.2366
Zero-point vibrational energy (Hartree): 0.203255
Internal energy at 0 K (Hartree): -425.420752
Internal energy at 298.15 K (Hartree): -425.410176
Enthalpy at 298.15 K (Hartree): -425.409232
Free energy at 298.15 K (Hartree): -425.456771
Heat capacity at 298.15 K (cal/mol K): 38.829
Atomization energy at 0 K (kcal/mol): -2108.6611633121
Atomization energy at 298.15 K (kcal/mol): -2122.4657338031
Atomization enthalpy at 298.15 K (kcal/mol): -2135.506625841
Atomization free energy at 298.15 K (kcal/mol): -1955.0105645901