Molecule SMILES: CC1COCCC=CC1
Rotational constants A, B, C (GHz): 2.44097, 1.3947, 1.0053
Dipole moment mu (Debye): 1.0197
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1275.0295
Zero-point vibrational energy (Hartree): 0.207256
Internal energy at 0 K (Hartree): -388.294338
Internal energy at 298.15 K (Hartree): -388.285449
Enthalpy at 298.15 K (Hartree): -388.284505
Free energy at 298.15 K (Hartree): -388.327387
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -2166.011093349
Atomization energy at 298.15 K (kcal/mol): -2180.8748990321
Atomization enthalpy at 298.15 K (kcal/mol): -2193.91579107
Atomization free energy at 298.15 K (kcal/mol): -2010.752816569