Molecule SMILES: CC12OCC1CC2C=O
Rotational constants A, B, C (GHz): 2.44762, 1.50785, 1.39547
Dipole moment mu (Debye): 3.3022
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1050.6563
Zero-point vibrational energy (Hartree): 0.157865
Internal energy at 0 K (Hartree): -423.008615
Internal energy at 298.15 K (Hartree): -423.000017
Enthalpy at 298.15 K (Hartree): -422.999073
Free energy at 298.15 K (Hartree): -423.042177
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1850.7267264071
Atomization energy at 298.15 K (kcal/mol): -1862.2182987241
Atomization enthalpy at 298.15 K (kcal/mol): -1872.887206742
Atomization free energy at 298.15 K (kcal/mol): -1722.276261616