Molecule SMILES: CC1CCC2OC2CO1
Rotational constants A, B, C (GHz): 2.75824, 1.43482, 1.08034
Dipole moment mu (Debye): 2.4638
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1179.235
Zero-point vibrational energy (Hartree): 0.183456
Internal energy at 0 K (Hartree): -424.216927
Internal energy at 298.15 K (Hartree): -424.208544
Enthalpy at 298.15 K (Hartree): -424.2076
Free energy at 298.15 K (Hartree): -424.24976
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1981.1017613011
Atomization energy at 298.15 K (kcal/mol): -1994.5053535411
Atomization enthalpy at 298.15 K (kcal/mol): -2006.3602535691
Atomization free energy at 298.15 K (kcal/mol): -1838.822880677