Molecule SMILES: C1CC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.43108, 1.95646, 1.30049
Dipole moment mu (Debye): 4.1284
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 917.1622
Zero-point vibrational energy (Hartree): 0.132505
Internal energy at 0 K (Hartree): -346.635508
Internal energy at 298.15 K (Hartree): -346.62854
Enthalpy at 298.15 K (Hartree): -346.627595
Free energy at 298.15 K (Hartree): -346.666991
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1657.4652495691
Atomization energy at 298.15 K (kcal/mol): -1667.3140033241
Atomization enthalpy at 298.15 K (kcal/mol): -1676.203923327
Atomization free energy at 298.15 K (kcal/mol): -1550.464297416