Molecule SMILES: CC1CCCC=CCO1
Rotational constants A, B, C (GHz): 2.31721, 1.46917, 1.01004
Dipole moment mu (Debye): 1.2598
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1262.5696
Zero-point vibrational energy (Hartree): 0.207238
Internal energy at 0 K (Hartree): -388.293242
Internal energy at 298.15 K (Hartree): -388.284358
Enthalpy at 298.15 K (Hartree): -388.283414
Free energy at 298.15 K (Hartree): -388.326319
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -2165.3233434851
Atomization energy at 298.15 K (kcal/mol): -2180.1902867131
Atomization enthalpy at 298.15 K (kcal/mol): -2193.231178751
Atomization free energy at 298.15 K (kcal/mol): -2010.0826369571