Molecule SMILES: CC12CC1CC1CC21O
Rotational constants A, B, C (GHz): 2.14993, 1.9972, 1.34979
Dipole moment mu (Debye): 1.0097
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1042.7629
Zero-point vibrational energy (Hartree): 0.182872
Internal energy at 0 K (Hartree): -387.07185
Internal energy at 298.15 K (Hartree): -387.063537
Enthalpy at 298.15 K (Hartree): -387.062593
Free energy at 298.15 K (Hartree): -387.103899
Heat capacity at 298.15 K (cal/mol K): 34.187
Atomization energy at 0 K (kcal/mol): -2026.740490871
Atomization energy at 298.15 K (kcal/mol): -2040.1886362501
Atomization enthalpy at 298.15 K (kcal/mol): -2052.043536278
Atomization free energy at 298.15 K (kcal/mol): -1884.2256668631