Molecule SMILES: CC1CC(CO)CCO1
Rotational constants A, B, C (GHz): 3.14801, 0.98193, 0.79164
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1491.8516
Zero-point vibrational energy (Hartree): 0.206275
Internal energy at 0 K (Hartree): -425.44117
Internal energy at 298.15 K (Hartree): -425.431615
Enthalpy at 298.15 K (Hartree): -425.430671
Free energy at 298.15 K (Hartree): -425.475299
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -2121.4736420741
Atomization energy at 298.15 K (kcal/mol): -2135.9188992541
Atomization enthalpy at 298.15 K (kcal/mol): -2148.9597912921
Atomization free energy at 298.15 K (kcal/mol): -1966.6370513421