Molecule SMILES: CC12CC1C1(O)CC1C2
Rotational constants A, B, C (GHz): 2.91478, 1.38097, 1.27424
Dipole moment mu (Debye): 1.0867
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1115.0986
Zero-point vibrational energy (Hartree): 0.182744
Internal energy at 0 K (Hartree): -387.072235
Internal energy at 298.15 K (Hartree): -387.063909
Enthalpy at 298.15 K (Hartree): -387.062964
Free energy at 298.15 K (Hartree): -387.104324
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -2026.982081836
Atomization energy at 298.15 K (kcal/mol): -2040.4220695981
Atomization enthalpy at 298.15 K (kcal/mol): -2052.276342117
Atomization free energy at 298.15 K (kcal/mol): -1884.4923581881