Molecule SMILES: CCN(C=N)C=O
Rotational constants A, B, C (GHz): 3.79419, 2.07868, 1.48699
Dipole moment mu (Debye): 5.3542
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 833.0331
Zero-point vibrational energy (Hartree): 0.124257
Internal energy at 0 K (Hartree): -341.853951
Internal energy at 298.15 K (Hartree): -341.846031
Enthalpy at 298.15 K (Hartree): -341.845087
Free energy at 298.15 K (Hartree): -341.886664
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1400.837286402
Atomization energy at 298.15 K (kcal/mol): -1409.198216318
Atomization enthalpy at 298.15 K (kcal/mol): -1417.496395334
Atomization free energy at 298.15 K (kcal/mol): -1303.119074886