Molecule SMILES: NC(C#CCO)C(N)=O
Rotational constants A, B, C (GHz): 2.96131, 0.79299, 0.66541
Dipole moment mu (Debye): 2.4165
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1647.3126
Zero-point vibrational energy (Hartree): 0.134715
Internal energy at 0 K (Hartree): -455.130304
Internal energy at 298.15 K (Hartree): -455.119784
Enthalpy at 298.15 K (Hartree): -455.11884
Free energy at 298.15 K (Hartree): -455.167592
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -1629.8793264201
Atomization energy at 298.15 K (kcal/mol): -1638.386465933
Atomization enthalpy at 298.15 K (kcal/mol): -1647.869381941
Atomization free energy at 298.15 K (kcal/mol): -1516.521708097