Molecule SMILES: CCC12CC1C(C)O2
Rotational constants A, B, C (GHz): 4.51083, 1.37837, 1.2488
Dipole moment mu (Debye): 1.4387
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1075.6911
Zero-point vibrational energy (Hartree): 0.175939
Internal energy at 0 K (Hartree): -348.977072
Internal energy at 298.15 K (Hartree): -348.96862
Enthalpy at 298.15 K (Hartree): -348.967676
Free energy at 298.15 K (Hartree): -349.009766
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1871.1144938171
Atomization energy at 298.15 K (kcal/mol): -1883.5862351921
Atomization enthalpy at 298.15 K (kcal/mol): -1894.848766724
Atomization free energy at 298.15 K (kcal/mol): -1738.1315315191