Molecule SMILES: CCCC12COC1CO2
Rotational constants A, B, C (GHz): 3.51967, 0.99575, 0.89047
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1401.0691
Zero-point vibrational energy (Hartree): 0.18179
Internal energy at 0 K (Hartree): -424.189021
Internal energy at 298.15 K (Hartree): -424.179993
Enthalpy at 298.15 K (Hartree): -424.179049
Free energy at 298.15 K (Hartree): -424.223341
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1963.5904951471
Atomization energy at 298.15 K (kcal/mol): -1976.5893440821
Atomization enthalpy at 298.15 K (kcal/mol): -1988.4442441101
Atomization free energy at 298.15 K (kcal/mol): -1822.2447204061