Molecule SMILES: CC1CCC(C)=CCO1
Rotational constants A, B, C (GHz): 2.9956, 1.14994, 0.89943
Dipole moment mu (Debye): 1.3942
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1387.3963
Zero-point vibrational energy (Hartree): 0.205967
Internal energy at 0 K (Hartree): -388.306278
Internal energy at 298.15 K (Hartree): -388.296886
Enthalpy at 298.15 K (Hartree): -388.295942
Free energy at 298.15 K (Hartree): -388.340157
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -2173.5035508091
Atomization energy at 298.15 K (kcal/mol): -2188.0517194651
Atomization enthalpy at 298.15 K (kcal/mol): -2201.092611503
Atomization free energy at 298.15 K (kcal/mol): -2018.766106499