Molecule SMILES: CCC1C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.5155, 1.38163, 1.12861
Dipole moment mu (Debye): 1.2512
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1192.3211
Zero-point vibrational energy (Hartree): 0.183017
Internal energy at 0 K (Hartree): -387.056789
Internal energy at 298.15 K (Hartree): -387.048268
Enthalpy at 298.15 K (Hartree): -387.047324
Free energy at 298.15 K (Hartree): -387.089697
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -2017.289577822
Atomization energy at 298.15 K (kcal/mol): -2030.6072013291
Atomization enthalpy at 298.15 K (kcal/mol): -2042.462101357
Atomization free energy at 298.15 K (kcal/mol): -1875.3137840451