Molecule SMILES: CCCC(=O)COC=N
Rotational constants A, B, C (GHz): 5.88406, 0.6085, 0.56868
Dipole moment mu (Debye): 4.8163
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1967.4212
Zero-point vibrational energy (Hartree): 0.16786
Internal energy at 0 K (Hartree): -440.301244
Internal energy at 298.15 K (Hartree): -440.290643
Enthalpy at 298.15 K (Hartree): -440.289699
Free energy at 298.15 K (Hartree): -440.33866
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1885.4072663101
Atomization energy at 298.15 K (kcal/mol): -1896.529863335
Atomization enthalpy at 298.15 K (kcal/mol): -1907.791767358
Atomization free energy at 298.15 K (kcal/mol): -1752.3816334