Molecule SMILES: CC1=CCOC(C1)C=O
Rotational constants A, B, C (GHz): 2.68205, 1.22437, 0.86911
Dipole moment mu (Debye): 2.6875
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1321.0469
Zero-point vibrational energy (Hartree): 0.157881
Internal energy at 0 K (Hartree): -423.046332
Internal energy at 298.15 K (Hartree): -423.037375
Enthalpy at 298.15 K (Hartree): -423.036431
Free energy at 298.15 K (Hartree): -423.080438
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1874.3944833601
Atomization energy at 298.15 K (kcal/mol): -1885.660779946
Atomization enthalpy at 298.15 K (kcal/mol): -1896.329687964
Atomization free energy at 298.15 K (kcal/mol): -1746.285383465