Molecule SMILES: CC1C(C)=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.36999, 1.56169, 0.99863
Dipole moment mu (Debye): 5.7403
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1408
Electronic spatial extent r2 (Bohr^2): 1172.1498
Zero-point vibrational energy (Hartree): 0.134516
Internal energy at 0 K (Hartree): -421.881508
Internal energy at 298.15 K (Hartree): -421.872661
Enthalpy at 298.15 K (Hartree): -421.871717
Free energy at 298.15 K (Hartree): -421.915297
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1771.3085598581
Atomization energy at 298.15 K (kcal/mol): -1780.8667769461
Atomization enthalpy at 298.15 K (kcal/mol): -1790.349692954
Atomization free energy at 298.15 K (kcal/mol): -1656.3715013821