Molecule SMILES: CC12CC1(O)CC21CO1
Rotational constants A, B, C (GHz): 2.73345, 1.44158, 1.21411
Dipole moment mu (Debye): 1.4044
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1095.7935
Zero-point vibrational energy (Hartree): 0.157214
Internal energy at 0 K (Hartree): -422.975046
Internal energy at 298.15 K (Hartree): -422.966264
Enthalpy at 298.15 K (Hartree): -422.96532
Free energy at 298.15 K (Hartree): -423.007983
Heat capacity at 298.15 K (cal/mol K): 33.934
Atomization energy at 0 K (kcal/mol): -1829.6618767861
Atomization energy at 298.15 K (kcal/mol): -1841.0379874471
Atomization enthalpy at 298.15 K (kcal/mol): -1851.7068954651
Atomization free energy at 298.15 K (kcal/mol): -1700.8192188701