Molecule SMILES: OCC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.16062, 1.22708, 1.16601
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1157.2628
Zero-point vibrational energy (Hartree): 0.185399
Internal energy at 0 K (Hartree): -424.230704
Internal energy at 298.15 K (Hartree): -424.222773
Enthalpy at 298.15 K (Hartree): -424.221829
Free energy at 298.15 K (Hartree): -424.263203
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1989.7469527941
Atomization energy at 298.15 K (kcal/mol): -2003.4341791021
Atomization enthalpy at 298.15 K (kcal/mol): -2015.28907913
Atomization free energy at 298.15 K (kcal/mol): -1847.2584841641