Molecule SMILES: CC1C=CCCC1CO
Rotational constants A, B, C (GHz): 2.32251, 1.29994, 0.94523
Dipole moment mu (Debye): 1.3183
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1325.1183
Zero-point vibrational energy (Hartree): 0.206922
Internal energy at 0 K (Hartree): -388.30677
Internal energy at 298.15 K (Hartree): -388.297376
Enthalpy at 298.15 K (Hartree): -388.296432
Free energy at 298.15 K (Hartree): -388.340556
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -2173.812285237
Atomization energy at 298.15 K (kcal/mol): -2188.3591988751
Atomization enthalpy at 298.15 K (kcal/mol): -2201.400090913
Atomization free energy at 298.15 K (kcal/mol): -2019.0164825901