Molecule SMILES: CC1C=CCCCC1=O
Rotational constants A, B, C (GHz): 2.12957, 1.59345, 1.08226
Dipole moment mu (Debye): 2.7922
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1197.6788
Zero-point vibrational energy (Hartree): 0.183706
Internal energy at 0 K (Hartree): -387.123982
Internal energy at 298.15 K (Hartree): -387.115079
Enthalpy at 298.15 K (Hartree): -387.114135
Free energy at 298.15 K (Hartree): -387.158082
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -2059.4537900591
Atomization energy at 298.15 K (kcal/mol): -2072.5317051281
Atomization enthalpy at 298.15 K (kcal/mol): -2084.386605156
Atomization free energy at 298.15 K (kcal/mol): -1918.2259870101