Molecule SMILES: CC1=CCOC1(C)C=O
Rotational constants A, B, C (GHz): 2.22493, 1.57946, 1.26593
Dipole moment mu (Debye): 2.635
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1096.7916
Zero-point vibrational energy (Hartree): 0.156415
Internal energy at 0 K (Hartree): -423.050546
Internal energy at 298.15 K (Hartree): -423.041052
Enthalpy at 298.15 K (Hartree): -423.040108
Free energy at 298.15 K (Hartree): -423.084783
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1877.0388062861
Atomization energy at 298.15 K (kcal/mol): -1887.968130539
Atomization enthalpy at 298.15 K (kcal/mol): -1898.637038557
Atomization free energy at 298.15 K (kcal/mol): -1749.01191007