Molecule SMILES: CC1CCCC(O)C=C1
Rotational constants A, B, C (GHz): 2.82132, 1.14704, 0.87241
Dipole moment mu (Debye): 1.3549
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1392.7272
Zero-point vibrational energy (Hartree): 0.206707
Internal energy at 0 K (Hartree): -388.305252
Internal energy at 298.15 K (Hartree): -388.296035
Enthalpy at 298.15 K (Hartree): -388.295091
Free energy at 298.15 K (Hartree): -388.338793
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -2172.8597265751
Atomization energy at 298.15 K (kcal/mol): -2187.5177093061
Atomization enthalpy at 298.15 K (kcal/mol): -2200.558601344
Atomization free energy at 298.15 K (kcal/mol): -2017.9101842231