Molecule SMILES: CC1=C(COC1)CC=O
Rotational constants A, B, C (GHz): 2.80444, 1.12595, 0.88191
Dipole moment mu (Debye): 1.1165
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1324.8652
Zero-point vibrational energy (Hartree): 0.157154
Internal energy at 0 K (Hartree): -423.043955
Internal energy at 298.15 K (Hartree): -423.034338
Enthalpy at 298.15 K (Hartree): -423.033394
Free energy at 298.15 K (Hartree): -423.079965
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1872.9028944671
Atomization energy at 298.15 K (kcal/mol): -1883.7550351131
Atomization enthalpy at 298.15 K (kcal/mol): -1894.423943131
Atomization free energy at 298.15 K (kcal/mol): -1745.9885717081