Molecule SMILES: CCCOC(=O)NC=N
Rotational constants A, B, C (GHz): 6.84968, 0.61055, 0.56649
Dipole moment mu (Debye): 4.1761
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1956.7621
Zero-point vibrational energy (Hartree): 0.158177
Internal energy at 0 K (Hartree): -456.389674
Internal energy at 298.15 K (Hartree): -456.37931
Enthalpy at 298.15 K (Hartree): -456.378366
Free energy at 298.15 K (Hartree): -456.426687
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -1792.2937158361
Atomization energy at 298.15 K (kcal/mol): -1802.675852241
Atomization enthalpy at 298.15 K (kcal/mol): -1813.3447602591
Atomization free energy at 298.15 K (kcal/mol): -1665.3925707661