Molecule SMILES: CCC1(C=CCO1)CC
Rotational constants A, B, C (GHz): 1.97598, 1.54333, 1.16225
Dipole moment mu (Debye): 1.3301
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1232.2391
Zero-point vibrational energy (Hartree): 0.20452
Internal energy at 0 K (Hartree): -388.306341
Internal energy at 298.15 K (Hartree): -388.296399
Enthalpy at 298.15 K (Hartree): -388.295455
Free energy at 298.15 K (Hartree): -388.341165
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -2173.543083876
Atomization energy at 298.15 K (kcal/mol): -2187.7461225821
Atomization enthalpy at 298.15 K (kcal/mol): -2200.78701462
Atomization free energy at 298.15 K (kcal/mol): -2019.398635571