Molecule SMILES: CCC(COC=N)C=O
Rotational constants A, B, C (GHz): 3.3097, 0.75158, 0.64054
Dipole moment mu (Debye): 5.3098
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1753.1301
Zero-point vibrational energy (Hartree): 0.1675
Internal energy at 0 K (Hartree): -440.291203
Internal energy at 298.15 K (Hartree): -440.280285
Enthalpy at 298.15 K (Hartree): -440.279341
Free energy at 298.15 K (Hartree): -440.330031
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1879.1064484411
Atomization energy at 298.15 K (kcal/mol): -1890.030125113
Atomization enthalpy at 298.15 K (kcal/mol): -1901.292029136
Atomization free energy at 298.15 K (kcal/mol): -1746.9668582391