Molecule SMILES: CC12CC(=O)OC1C2O
Rotational constants A, B, C (GHz): 2.59492, 1.53539, 1.28742
Dipole moment mu (Debye): 4.1035
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1037.0542
Zero-point vibrational energy (Hartree): 0.135209
Internal energy at 0 K (Hartree): -458.990741
Internal energy at 298.15 K (Hartree): -458.982483
Enthalpy at 298.15 K (Hartree): -458.981539
Free energy at 298.15 K (Hartree): -459.023374
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1703.1773976921
Atomization energy at 298.15 K (kcal/mol): -1713.104590072
Atomization enthalpy at 298.15 K (kcal/mol): -1722.5875060801
Atomization free energy at 298.15 K (kcal/mol): -1587.25891514