Molecule SMILES: NCC(=O)OC(=N)C#C
Rotational constants A, B, C (GHz): 3.27579, 0.97723, 0.83741
Dipole moment mu (Debye): 2.2691
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1366.7261
Zero-point vibrational energy (Hartree): 0.110037
Internal energy at 0 K (Hartree): -453.928316
Internal energy at 298.15 K (Hartree): -453.918572
Enthalpy at 298.15 K (Hartree): -453.917628
Free energy at 298.15 K (Hartree): -453.964428
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1503.472658442
Atomization energy at 298.15 K (kcal/mol): -1510.689639451
Atomization enthalpy at 298.15 K (kcal/mol): -1518.986563449
Atomization free energy at 298.15 K (kcal/mol): -1402.748051307