Molecule SMILES: CC12C3CC1(CC2=O)O3
Rotational constants A, B, C (GHz): 2.83957, 1.36777, 0.98156
Dipole moment mu (Debye): 3.6027
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1182.6263
Zero-point vibrational energy (Hartree): 0.135046
Internal energy at 0 K (Hartree): -421.891143
Internal energy at 298.15 K (Hartree): -421.882695
Enthalpy at 298.15 K (Hartree): -421.881751
Free energy at 298.15 K (Hartree): -421.924568
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1777.3546090731
Atomization energy at 298.15 K (kcal/mol): -1787.1632022521
Atomization enthalpy at 298.15 K (kcal/mol): -1796.6461182601
Atomization free energy at 298.15 K (kcal/mol): -1662.1891373211