Molecule SMILES: CC1(CC2CO2)CCO1
Rotational constants A, B, C (GHz): 3.52165, 0.96387, 0.89401
Dipole moment mu (Debye): 2.5256
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1385.604
Zero-point vibrational energy (Hartree): 0.180984
Internal energy at 0 K (Hartree): -424.189481
Internal energy at 298.15 K (Hartree): -424.180107
Enthalpy at 298.15 K (Hartree): -424.179163
Free energy at 298.15 K (Hartree): -424.224512
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -1963.8791492871
Atomization energy at 298.15 K (kcal/mol): -1976.6608801081
Atomization enthalpy at 298.15 K (kcal/mol): -1988.5157801361
Atomization free energy at 298.15 K (kcal/mol): -1822.9795334451