Molecule SMILES: CC1=CCCCCC1
Rotational constants A, B, C (GHz): 3.07544, 1.71656, 1.22077
Dipole moment mu (Debye): 0.2781
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1076.9351
Zero-point vibrational energy (Hartree): 0.202312
Internal energy at 0 K (Hartree): -313.096347
Internal energy at 298.15 K (Hartree): -313.088153
Enthalpy at 298.15 K (Hartree): -313.087209
Free energy at 298.15 K (Hartree): -313.128573
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -2082.293862641
Atomization energy at 298.15 K (kcal/mol): -2096.705234335
Atomization enthalpy at 298.15 K (kcal/mol): -2109.153757877
Atomization free energy at 298.15 K (kcal/mol): -1935.9022880311