Molecule SMILES: CC12CCC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.05338, 1.54905, 1.22422
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1124.084
Zero-point vibrational energy (Hartree): 0.157547
Internal energy at 0 K (Hartree): -423.011576
Internal energy at 298.15 K (Hartree): -423.0025
Enthalpy at 298.15 K (Hartree): -423.001555
Free energy at 298.15 K (Hartree): -423.044973
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1852.5847805561
Atomization energy at 298.15 K (kcal/mol): -1863.7764035711
Atomization enthalpy at 298.15 K (kcal/mol): -1874.44468408
Atomization free energy at 298.15 K (kcal/mol): -1724.0307767801