Molecule SMILES: CC1NC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.42896, 1.45874, 1.08547
Dipole moment mu (Debye): 3.8872
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1135.4179
Zero-point vibrational energy (Hartree): 0.136567
Internal energy at 0 K (Hartree): -418.025566
Internal energy at 298.15 K (Hartree): -418.016975
Enthalpy at 298.15 K (Hartree): -418.016031
Free energy at 298.15 K (Hartree): -418.058702
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1700.8311415411
Atomization energy at 298.15 K (kcal/mol): -1710.549373424
Atomization enthalpy at 298.15 K (kcal/mol): -1720.032289432
Atomization free energy at 298.15 K (kcal/mol): -1585.124129522