Molecule SMILES: O=C1CCCC11CO1
Rotational constants A, B, C (GHz): 3.0726, 2.24031, 1.47725
Dipole moment mu (Debye): 3.5891
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 854.5549
Zero-point vibrational energy (Hartree): 0.130888
Internal energy at 0 K (Hartree): -383.75103
Internal energy at 298.15 K (Hartree): -383.744021
Enthalpy at 298.15 K (Hartree): -383.743076
Free energy at 298.15 K (Hartree): -383.78239
Heat capacity at 298.15 K (cal/mol K): 26.598
Atomization energy at 0 K (kcal/mol): -1593.2804915041
Atomization energy at 298.15 K (kcal/mol): -1603.102889881
Atomization enthalpy at 298.15 K (kcal/mol): -1611.992809884
Atomization free energy at 298.15 K (kcal/mol): -1485.946332072