Molecule SMILES: CC1=CCCCC1O
Rotational constants A, B, C (GHz): 2.7551, 2.01954, 1.34995
Dipole moment mu (Debye): 1.5294
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 981.4125
Zero-point vibrational energy (Hartree): 0.178275
Internal energy at 0 K (Hartree): -349.030348
Internal energy at 298.15 K (Hartree): -349.02219
Enthalpy at 298.15 K (Hartree): -349.021246
Free energy at 298.15 K (Hartree): -349.062432
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1904.5456633011
Atomization energy at 298.15 K (kcal/mol): -1917.2018923221
Atomization enthalpy at 298.15 K (kcal/mol): -1928.464423854
Atomization free energy at 298.15 K (kcal/mol): -1771.1799205131