Molecule SMILES: CCNC(=NCC)C=O
Rotational constants A, B, C (GHz): 1.99467, 0.98703, 0.69799
Dipole moment mu (Debye): 0.6019
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1686.3766
Zero-point vibrational energy (Hartree): 0.179744
Internal energy at 0 K (Hartree): -420.422316
Internal energy at 298.15 K (Hartree): -420.411068
Enthalpy at 298.15 K (Hartree): -420.410123
Free energy at 298.15 K (Hartree): -420.461885
Heat capacity at 298.15 K (cal/mol K): 38.241
Atomization energy at 0 K (kcal/mol): -1949.1100974631
Atomization energy at 298.15 K (kcal/mol): -1960.715248909
Atomization enthalpy at 298.15 K (kcal/mol): -1972.569521428
Atomization free energy at 298.15 K (kcal/mol): -1810.697927297