Molecule SMILES: CC1OCC(C)=CC1=O
Rotational constants A, B, C (GHz): 2.9111, 1.31863, 0.94241
Dipole moment mu (Debye): 3.649
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1259.2818
Zero-point vibrational energy (Hartree): 0.158172
Internal energy at 0 K (Hartree): -423.064951
Internal energy at 298.15 K (Hartree): -423.05595
Enthalpy at 298.15 K (Hartree): -423.055006
Free energy at 298.15 K (Hartree): -423.098658
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1886.0780734311
Atomization energy at 298.15 K (kcal/mol): -1897.3167596211
Atomization enthalpy at 298.15 K (kcal/mol): -1907.985667639
Atomization free energy at 298.15 K (kcal/mol): -1757.7185974451