Molecule SMILES: C1CC2(CCC=CC2)O1
Rotational constants A, B, C (GHz): 3.17504, 1.36946, 1.21261
Dipole moment mu (Debye): 1.578
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1124.7122
Zero-point vibrational energy (Hartree): 0.184423
Internal energy at 0 K (Hartree): -387.095489
Internal energy at 298.15 K (Hartree): -387.087471
Enthalpy at 298.15 K (Hartree): -387.086527
Free energy at 298.15 K (Hartree): -387.128172
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -2041.5741761221
Atomization energy at 298.15 K (kcal/mol): -2055.2074366561
Atomization enthalpy at 298.15 K (kcal/mol): -2067.062336684
Atomization free energy at 298.15 K (kcal/mol): -1899.4571928201