Molecule SMILES: CCC1CC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.30716, 1.12926, 1.01999
Dipole moment mu (Debye): 1.5236
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1315.4022
Zero-point vibrational energy (Hartree): 0.206137
Internal energy at 0 K (Hartree): -388.289567
Internal energy at 298.15 K (Hartree): -388.280647
Enthalpy at 298.15 K (Hartree): -388.279702
Free energy at 298.15 K (Hartree): -388.322814
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -2163.01724791
Atomization energy at 298.15 K (kcal/mol): -2177.8616008141
Atomization enthalpy at 298.15 K (kcal/mol): -2190.901865343
Atomization free energy at 298.15 K (kcal/mol): -2007.8832179121