Molecule SMILES: CCC(OC=NC)C=O
Rotational constants A, B, C (GHz): 2.39337, 0.84357, 0.65719
Dipole moment mu (Debye): 2.3701
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1734.7799
Zero-point vibrational energy (Hartree): 0.166431
Internal energy at 0 K (Hartree): -440.290533
Internal energy at 298.15 K (Hartree): -440.279555
Enthalpy at 298.15 K (Hartree): -440.278611
Free energy at 298.15 K (Hartree): -440.32911
Heat capacity at 298.15 K (cal/mol K): 36.955
Atomization energy at 0 K (kcal/mol): -1878.686017411
Atomization energy at 298.15 K (kcal/mol): -1889.572043543
Atomization enthalpy at 298.15 K (kcal/mol): -1900.833947566
Atomization free energy at 298.15 K (kcal/mol): -1746.38892245