Molecule SMILES: CCCNC(=NC)C=O
Rotational constants A, B, C (GHz): 3.81168, 0.68545, 0.5901
Dipole moment mu (Debye): 3.1351
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1911.2081
Zero-point vibrational energy (Hartree): 0.179347
Internal energy at 0 K (Hartree): -420.415224
Internal energy at 298.15 K (Hartree): -420.404012
Enthalpy at 298.15 K (Hartree): -420.403068
Free energy at 298.15 K (Hartree): -420.452871
Heat capacity at 298.15 K (cal/mol K): 38.357
Atomization energy at 0 K (kcal/mol): -1944.6598036351
Atomization energy at 298.15 K (kcal/mol): -1956.2875454051
Atomization enthalpy at 298.15 K (kcal/mol): -1968.142445433
Atomization free energy at 298.15 K (kcal/mol): -1805.0415611711