Molecule SMILES: CC12CC1(O)COCC2
Rotational constants A, B, C (GHz): 2.31958, 1.70913, 1.22583
Dipole moment mu (Debye): 0.6482
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1096.1333
Zero-point vibrational energy (Hartree): 0.182888
Internal energy at 0 K (Hartree): -424.219124
Internal energy at 298.15 K (Hartree): -424.210411
Enthalpy at 298.15 K (Hartree): -424.209467
Free energy at 298.15 K (Hartree): -424.251784
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1982.4803985741
Atomization energy at 298.15 K (kcal/mol): -1995.6769128441
Atomization enthalpy at 298.15 K (kcal/mol): -2007.5318128721
Atomization free energy at 298.15 K (kcal/mol): -1840.092958893