Molecule SMILES: CC1C=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.5706, 1.43158, 1.06384
Dipole moment mu (Debye): 3.9027
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1138.7236
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -421.883881
Internal energy at 298.15 K (Hartree): -421.875555
Enthalpy at 298.15 K (Hartree): -421.874611
Free energy at 298.15 K (Hartree): -421.917241
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1772.797638715
Atomization energy at 298.15 K (kcal/mol): -1782.6827879921
Atomization enthalpy at 298.15 K (kcal/mol): -1792.1657040001
Atomization free energy at 298.15 K (kcal/mol): -1657.591378878