Molecule SMILES: NC(=O)C(OC=O)C#C
Rotational constants A, B, C (GHz): 2.35157, 1.28037, 0.85759
Dipole moment mu (Debye): 6.5156
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1256.4885
Zero-point vibrational energy (Hartree): 0.097687
Internal energy at 0 K (Hartree): -473.830002
Internal energy at 298.15 K (Hartree): -473.820663
Enthalpy at 298.15 K (Hartree): -473.819719
Free energy at 298.15 K (Hartree): -473.865032
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1454.050677111
Atomization energy at 298.15 K (kcal/mol): -1460.633246521
Atomization enthalpy at 298.15 K (kcal/mol): -1468.337174514
Atomization free energy at 298.15 K (kcal/mol): -1359.384669371