Molecule SMILES: CCC1OC2C1CC2=O
Rotational constants A, B, C (GHz): 3.26687, 1.09063, 1.06276
Dipole moment mu (Debye): 3.6246
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1241.951
Zero-point vibrational energy (Hartree): 0.158201
Internal energy at 0 K (Hartree): -423.010149
Internal energy at 298.15 K (Hartree): -423.001588
Enthalpy at 298.15 K (Hartree): -423.000644
Free energy at 298.15 K (Hartree): -423.043951
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1851.6893252131
Atomization energy at 298.15 K (kcal/mol): -1863.2041153631
Atomization enthalpy at 298.15 K (kcal/mol): -1873.873023381
Atomization free energy at 298.15 K (kcal/mol): -1723.389462582