Molecule SMILES: CC1=CC(COC1)C=O
Rotational constants A, B, C (GHz): 2.66928, 1.21409, 0.9415
Dipole moment mu (Debye): 3.295
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1280.4371
Zero-point vibrational energy (Hartree): 0.158586
Internal energy at 0 K (Hartree): -423.04466
Internal energy at 298.15 K (Hartree): -423.035779
Enthalpy at 298.15 K (Hartree): -423.034834
Free energy at 298.15 K (Hartree): -423.078653
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1873.3452883121
Atomization energy at 298.15 K (kcal/mol): -1884.6592755821
Atomization enthalpy at 298.15 K (kcal/mol): -1895.327556091
Atomization free energy at 298.15 K (kcal/mol): -1745.1652799