Molecule SMILES: NC(=[NH2+])CC#CC([O-])=O
Rotational constants A, B, C (GHz): 4.90892, 0.66891, 0.59101
Dipole moment mu (Debye): 8.261
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1755.3524
Zero-point vibrational energy (Hartree): 0.111349
Internal energy at 0 K (Hartree): -453.951226
Internal energy at 298.15 K (Hartree): -453.941594
Enthalpy at 298.15 K (Hartree): -453.94065
Free energy at 298.15 K (Hartree): -453.987998
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1517.8488896321
Atomization energy at 298.15 K (kcal/mol): -1525.1361516491
Atomization enthalpy at 298.15 K (kcal/mol): -1533.433075647
Atomization free energy at 298.15 K (kcal/mol): -1417.5384384371