Molecule SMILES: CC1(CC1)C(O)CCO
Rotational constants A, B, C (GHz): 2.90137, 0.82279, 0.78924
Dipole moment mu (Debye): 0.239
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1597.889
Zero-point vibrational energy (Hartree): 0.20331
Internal energy at 0 K (Hartree): -425.408146
Internal energy at 298.15 K (Hartree): -425.397201
Enthalpy at 298.15 K (Hartree): -425.396257
Free energy at 298.15 K (Hartree): -425.444453
Heat capacity at 298.15 K (cal/mol K): 40.045
Atomization energy at 0 K (kcal/mol): -2100.7507848581
Atomization energy at 298.15 K (kcal/mol): -2114.3238045281
Atomization enthalpy at 298.15 K (kcal/mol): -2127.364696566
Atomization free energy at 298.15 K (kcal/mol): -1947.2809087281