Molecule SMILES: CC1COCCC=C1C
Rotational constants A, B, C (GHz): 2.18269, 1.49877, 1.10313
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1234.1073
Zero-point vibrational energy (Hartree): 0.206582
Internal energy at 0 K (Hartree): -388.303153
Internal energy at 298.15 K (Hartree): -388.293835
Enthalpy at 298.15 K (Hartree): -388.292891
Free energy at 298.15 K (Hartree): -388.336807
Heat capacity at 298.15 K (cal/mol K): 35.956
Atomization energy at 0 K (kcal/mol): -2171.5425851841
Atomization energy at 298.15 K (kcal/mol): -2186.137189506
Atomization enthalpy at 298.15 K (kcal/mol): -2199.178081544
Atomization free energy at 298.15 K (kcal/mol): -2016.663951349