Molecule SMILES: CC1(COCC=C1)C=O
Rotational constants A, B, C (GHz): 2.79147, 1.26168, 1.22146
Dipole moment mu (Debye): 2.9845
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1134.4885
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -423.041137
Internal energy at 298.15 K (Hartree): -423.032413
Enthalpy at 298.15 K (Hartree): -423.031468
Free energy at 298.15 K (Hartree): -423.074483
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1871.1345741051
Atomization energy at 298.15 K (kcal/mol): -1882.5470802881
Atomization enthalpy at 298.15 K (kcal/mol): -1893.215360797
Atomization free energy at 298.15 K (kcal/mol): -1742.54856737