Molecule SMILES: CNC(=O)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.3244, 0.83211, 0.70745
Dipole moment mu (Debye): 6.4449
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1529.6893
Zero-point vibrational energy (Hartree): 0.110132
Internal energy at 0 K (Hartree): -453.963951
Internal energy at 298.15 K (Hartree): -453.95392
Enthalpy at 298.15 K (Hartree): -453.952976
Free energy at 298.15 K (Hartree): -454.000458
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1525.833941657
Atomization energy at 298.15 K (kcal/mol): -1532.870827583
Atomization enthalpy at 298.15 K (kcal/mol): -1541.167751581
Atomization free energy at 298.15 K (kcal/mol): -1425.357200577