Molecule SMILES: CNC(=O)NCC#C
Rotational constants A, B, C (GHz): 5.41829, 0.95619, 0.9212
Dipole moment mu (Debye): 3.5105
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1285.9282
Zero-point vibrational energy (Hartree): 0.128958
Internal energy at 0 K (Hartree): -379.920085
Internal energy at 298.15 K (Hartree): -379.910614
Enthalpy at 298.15 K (Hartree): -379.90967
Free energy at 298.15 K (Hartree): -379.955522
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1538.48891566
Atomization energy at 298.15 K (kcal/mol): -1546.76575937
Atomization enthalpy at 298.15 K (kcal/mol): -1555.656306882
Atomization free energy at 298.15 K (kcal/mol): -1433.352920255