Molecule SMILES: CC1CCC=CCCO1
Rotational constants A, B, C (GHz): 2.29555, 1.49105, 1.04217
Dipole moment mu (Debye): 0.8926
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1247.2876
Zero-point vibrational energy (Hartree): 0.207258
Internal energy at 0 K (Hartree): -388.300088
Internal energy at 298.15 K (Hartree): -388.291199
Enthalpy at 298.15 K (Hartree): -388.290255
Free energy at 298.15 K (Hartree): -388.333134
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -2169.6192700991
Atomization energy at 298.15 K (kcal/mol): -2184.4830757821
Atomization enthalpy at 298.15 K (kcal/mol): -2197.52396782
Atomization free energy at 298.15 K (kcal/mol): -2014.359110792