Molecule SMILES: CC12CC(CO1)OC2=O
Rotational constants A, B, C (GHz): 2.38668, 2.04333, 1.519
Dipole moment mu (Debye): 4.2134
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 922.5891
Zero-point vibrational energy (Hartree): 0.137136
Internal energy at 0 K (Hartree): -459.009321
Internal energy at 298.15 K (Hartree): -459.002047
Enthalpy at 298.15 K (Hartree): -459.001102
Free energy at 298.15 K (Hartree): -459.040732
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1714.8365149121
Atomization energy at 298.15 K (kcal/mol): -1725.3811761481
Atomization enthalpy at 298.15 K (kcal/mol): -1734.8634646471
Atomization free energy at 298.15 K (kcal/mol): -1598.151216362