Molecule SMILES: CC12C3C(O)C1C3C2=O
Rotational constants A, B, C (GHz): 3.3246, 1.47616, 1.17301
Dipole moment mu (Debye): 3.8059
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1040.1267
Zero-point vibrational energy (Hartree): 0.134972
Internal energy at 0 K (Hartree): -421.773806
Internal energy at 298.15 K (Hartree): -421.765829
Enthalpy at 298.15 K (Hartree): -421.764884
Free energy at 298.15 K (Hartree): -421.806032
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1703.72458554
Atomization energy at 298.15 K (kcal/mol): -1713.828735458
Atomization enthalpy at 298.15 K (kcal/mol): -1723.311023957
Atomization free energy at 298.15 K (kcal/mol): -1587.806730497