Molecule SMILES: C1C2CC1OCCCO2
Rotational constants A, B, C (GHz): 2.08402, 2.03975, 1.29655
Dipole moment mu (Debye): 0.9031
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1045.4237
Zero-point vibrational energy (Hartree): 0.184738
Internal energy at 0 K (Hartree): -424.196192
Internal energy at 298.15 K (Hartree): -424.188501
Enthalpy at 298.15 K (Hartree): -424.187557
Free energy at 298.15 K (Hartree): -424.228028
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1968.0903621861
Atomization energy at 298.15 K (kcal/mol): -1981.928190654
Atomization enthalpy at 298.15 K (kcal/mol): -1993.7830906821
Atomization free energy at 298.15 K (kcal/mol): -1825.185855089