Molecule SMILES: CC(=N)N(CC#N)C=O
Rotational constants A, B, C (GHz): 1.91321, 1.51065, 0.92931
Dipole moment mu (Debye): 3.6551
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1233.5653
Zero-point vibrational energy (Hartree): 0.123698
Internal energy at 0 K (Hartree): -434.103228
Internal energy at 298.15 K (Hartree): -434.094084
Enthalpy at 298.15 K (Hartree): -434.093139
Free energy at 298.15 K (Hartree): -434.13793
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1600.960574155
Atomization energy at 298.15 K (kcal/mol): -1609.442613308
Atomization enthalpy at 298.15 K (kcal/mol): -1618.331905802
Atomization free energy at 298.15 K (kcal/mol): -1492.613615197