Molecule SMILES: CC12CC(O)C1C2CO
Rotational constants A, B, C (GHz): 2.35622, 1.46866, 1.07975
Dipole moment mu (Debye): 3.4375
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1192.1229
Zero-point vibrational energy (Hartree): 0.182232
Internal energy at 0 K (Hartree): -424.194531
Internal energy at 298.15 K (Hartree): -424.185313
Enthalpy at 298.15 K (Hartree): -424.184369
Free energy at 298.15 K (Hartree): -424.22793
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1967.0480697371
Atomization energy at 298.15 K (kcal/mol): -1979.927691962
Atomization enthalpy at 298.15 K (kcal/mol): -1991.78259199
Atomization free energy at 298.15 K (kcal/mol): -1825.124359207