Molecule SMILES: CC1(C2CO2)C2CC1C2
Rotational constants A, B, C (GHz): 2.93045, 1.51338, 1.19631
Dipole moment mu (Debye): 1.6678
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1104.2856
Zero-point vibrational energy (Hartree): 0.182783
Internal energy at 0 K (Hartree): -387.007569
Internal energy at 298.15 K (Hartree): -386.999373
Enthalpy at 298.15 K (Hartree): -386.998429
Free energy at 298.15 K (Hartree): -387.040343
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1986.403584842
Atomization energy at 298.15 K (kcal/mol): -1999.925148774
Atomization enthalpy at 298.15 K (kcal/mol): -2011.780048802
Atomization free energy at 298.15 K (kcal/mol): -1844.3437048591