Molecule SMILES: CC1=CC2COC1C2=O
Rotational constants A, B, C (GHz): 2.51563, 1.65874, 1.44903
Dipole moment mu (Debye): 2.7379
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 991.1323
Zero-point vibrational energy (Hartree): 0.136759
Internal energy at 0 K (Hartree): -421.840588
Internal energy at 298.15 K (Hartree): -421.833092
Enthalpy at 298.15 K (Hartree): -421.832148
Free energy at 298.15 K (Hartree): -421.87242
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1745.6308915781
Atomization energy at 298.15 K (kcal/mol): -1756.0368733251
Atomization enthalpy at 298.15 K (kcal/mol): -1765.5197893331
Atomization free energy at 298.15 K (kcal/mol): -1629.465797989