Molecule SMILES: OC12CC1OCCCC2
Rotational constants A, B, C (GHz): 2.41136, 1.60933, 1.19464
Dipole moment mu (Debye): 1.4104
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1113.6173
Zero-point vibrational energy (Hartree): 0.183696
Internal energy at 0 K (Hartree): -424.216286
Internal energy at 298.15 K (Hartree): -424.208038
Enthalpy at 298.15 K (Hartree): -424.207093
Free energy at 298.15 K (Hartree): -424.248479
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1980.6995280321
Atomization energy at 298.15 K (kcal/mol): -1994.187833987
Atomization enthalpy at 298.15 K (kcal/mol): -2006.042106506
Atomization free energy at 298.15 K (kcal/mol): -1838.019041648