Molecule SMILES: CC1C=C(C)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.42843, 1.53754, 0.99736
Dipole moment mu (Debye): 4.8792
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.139
Electronic spatial extent r2 (Bohr^2): 1184.0431
Zero-point vibrational energy (Hartree): 0.134404
Internal energy at 0 K (Hartree): -421.880782
Internal energy at 298.15 K (Hartree): -421.871775
Enthalpy at 298.15 K (Hartree): -421.870831
Free energy at 298.15 K (Hartree): -421.914841
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1770.8529883241
Atomization energy at 298.15 K (kcal/mol): -1780.3108039721
Atomization enthalpy at 298.15 K (kcal/mol): -1789.7937199801
Atomization free energy at 298.15 K (kcal/mol): -1656.0853572781