Molecule SMILES: NC1=NCCC(O)C1=O
Rotational constants A, B, C (GHz): 2.31687, 1.73311, 1.03064
Dipole moment mu (Debye): 1.1483
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1113.5708
Zero-point vibrational energy (Hartree): 0.137175
Internal energy at 0 K (Hartree): -455.182247
Internal energy at 298.15 K (Hartree): -455.173993
Enthalpy at 298.15 K (Hartree): -455.173049
Free energy at 298.15 K (Hartree): -455.214784
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1662.474026407
Atomization energy at 298.15 K (kcal/mol): -1672.403101314
Atomization enthalpy at 298.15 K (kcal/mol): -1681.886017322
Atomization free energy at 298.15 K (kcal/mol): -1546.135112825