Molecule SMILES: CC12CC(O)(C1)C2CO
Rotational constants A, B, C (GHz): 2.27905, 1.47541, 1.06797
Dipole moment mu (Debye): 3.087
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1201.2674
Zero-point vibrational energy (Hartree): 0.181787
Internal energy at 0 K (Hartree): -424.177699
Internal energy at 298.15 K (Hartree): -424.168453
Enthalpy at 298.15 K (Hartree): -424.167509
Free energy at 298.15 K (Hartree): -424.211271
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1956.4858382491
Atomization energy at 298.15 K (kcal/mol): -1969.347890222
Atomization enthalpy at 298.15 K (kcal/mol): -1981.20279025
Atomization free energy at 298.15 K (kcal/mol): -1814.670686776