Molecule SMILES: CCC1=C(CCC1)CO
Rotational constants A, B, C (GHz): 1.90842, 1.30917, 0.85478
Dipole moment mu (Debye): 1.3409
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1446.7022
Zero-point vibrational energy (Hartree): 0.205742
Internal energy at 0 K (Hartree): -388.310108
Internal energy at 298.15 K (Hartree): -388.299955
Enthalpy at 298.15 K (Hartree): -388.299011
Free energy at 298.15 K (Hartree): -388.345719
Heat capacity at 298.15 K (cal/mol K): 37.119
Atomization energy at 0 K (kcal/mol): -2175.9069102791
Atomization energy at 298.15 K (kcal/mol): -2189.9775445861
Atomization enthalpy at 298.15 K (kcal/mol): -2203.018436624
Atomization free energy at 298.15 K (kcal/mol): -2022.256311557