Molecule SMILES: COCC1CCCCC1
Rotational constants A, B, C (GHz): 3.76805, 0.81711, 0.70973
Dipole moment mu (Debye): 0.8976
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1694.0592
Zero-point vibrational energy (Hartree): 0.230644
Internal energy at 0 K (Hartree): -389.510371
Internal energy at 298.15 K (Hartree): -389.500726
Enthalpy at 298.15 K (Hartree): -389.499782
Free energy at 298.15 K (Hartree): -389.545062
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -2301.2311252321
Atomization energy at 298.15 K (kcal/mol): -2317.3976395991
Atomization enthalpy at 298.15 K (kcal/mol): -2331.624523647
Atomization free energy at 298.15 K (kcal/mol): -2133.632256458