Molecule SMILES: OCC1C2CCCC12O
Rotational constants A, B, C (GHz): 2.01747, 1.51135, 1.23886
Dipole moment mu (Debye): 2.0973
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1151.3046
Zero-point vibrational energy (Hartree): 0.183139
Internal energy at 0 K (Hartree): -424.214366
Internal energy at 298.15 K (Hartree): -424.205196
Enthalpy at 298.15 K (Hartree): -424.204252
Free energy at 298.15 K (Hartree): -424.248655
Heat capacity at 298.15 K (cal/mol K): 34.851
Atomization energy at 0 K (kcal/mol): -1979.4947107521
Atomization energy at 298.15 K (kcal/mol): -1992.404453409
Atomization enthalpy at 298.15 K (kcal/mol): -2004.259353437
Atomization free energy at 298.15 K (kcal/mol): -1838.1294832321