Molecule SMILES: CCC1C=CCC1CO
Rotational constants A, B, C (GHz): 2.34837, 1.1738, 0.86035
Dipole moment mu (Debye): 1.2884
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1426.6081
Zero-point vibrational energy (Hartree): 0.206008
Internal energy at 0 K (Hartree): -388.299741
Internal energy at 298.15 K (Hartree): -388.289994
Enthalpy at 298.15 K (Hartree): -388.28905
Free energy at 298.15 K (Hartree): -388.334351
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -2169.401524476
Atomization energy at 298.15 K (kcal/mol): -2183.7269274371
Atomization enthalpy at 298.15 K (kcal/mol): -2196.767819475
Atomization free energy at 298.15 K (kcal/mol): -2015.1227892451