Molecule SMILES: CC1=CCOC1CC=O
Rotational constants A, B, C (GHz): 2.82241, 1.07419, 0.81784
Dipole moment mu (Debye): 3.883
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1392.1565
Zero-point vibrational energy (Hartree): 0.157309
Internal energy at 0 K (Hartree): -423.044539
Internal energy at 298.15 K (Hartree): -423.035143
Enthalpy at 298.15 K (Hartree): -423.034199
Free energy at 298.15 K (Hartree): -423.080016
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1873.2693597231
Atomization energy at 298.15 K (kcal/mol): -1884.260179858
Atomization enthalpy at 298.15 K (kcal/mol): -1894.929087876
Atomization free energy at 298.15 K (kcal/mol): -1746.020574667