Molecule SMILES: CC1=CCCCC(O)C1
Rotational constants A, B, C (GHz): 1.96452, 1.4934, 0.91807
Dipole moment mu (Debye): 1.2789
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1340.8755
Zero-point vibrational energy (Hartree): 0.206705
Internal energy at 0 K (Hartree): -388.311832
Internal energy at 298.15 K (Hartree): -388.302497
Enthalpy at 298.15 K (Hartree): -388.301553
Free energy at 298.15 K (Hartree): -388.34549
Heat capacity at 298.15 K (cal/mol K): 36.499
Atomization energy at 0 K (kcal/mol): -2176.988735795
Atomization energy at 298.15 K (kcal/mol): -2191.5726724641
Atomization enthalpy at 298.15 K (kcal/mol): -2204.613564502
Atomization free energy at 298.15 K (kcal/mol): -2022.1126119961