Molecule SMILES: CC1OCC(=C1)C(C)=O
Rotational constants A, B, C (GHz): 3.54179, 1.02338, 0.84075
Dipole moment mu (Debye): 1.327
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1392.318
Zero-point vibrational energy (Hartree): 0.157185
Internal energy at 0 K (Hartree): -423.057381
Internal energy at 298.15 K (Hartree): -423.04794
Enthalpy at 298.15 K (Hartree): -423.046996
Free energy at 298.15 K (Hartree): -423.092405
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1881.3278303011
Atomization energy at 298.15 K (kcal/mol): -1892.2904125311
Atomization enthalpy at 298.15 K (kcal/mol): -1902.959320549
Atomization free energy at 298.15 K (kcal/mol): -1753.7947836681