Molecule SMILES: CCC1C=CCC1(C)O
Rotational constants A, B, C (GHz): 2.22911, 1.35646, 1.05497
Dipole moment mu (Debye): 1.2311
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1283.732
Zero-point vibrational energy (Hartree): 0.204759
Internal energy at 0 K (Hartree): -388.309443
Internal energy at 298.15 K (Hartree): -388.299673
Enthalpy at 298.15 K (Hartree): -388.298729
Free energy at 298.15 K (Hartree): -388.343486
Heat capacity at 298.15 K (cal/mol K): 37.992
Atomization energy at 0 K (kcal/mol): -2175.4896167941
Atomization energy at 298.15 K (kcal/mol): -2189.8005870481
Atomization enthalpy at 298.15 K (kcal/mol): -2202.841479086
Atomization free energy at 298.15 K (kcal/mol): -2020.8550839601