Molecule SMILES: CNC(CO)C(=O)C#C
Rotational constants A, B, C (GHz): 1.96026, 1.20597, 0.99868
Dipole moment mu (Debye): 2.9802
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1296.8746
Zero-point vibrational energy (Hartree): 0.144383
Internal energy at 0 K (Hartree): -439.037733
Internal energy at 298.15 K (Hartree): -439.027175
Enthalpy at 298.15 K (Hartree): -439.026231
Free energy at 298.15 K (Hartree): -439.074254
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1720.394362125
Atomization energy at 298.15 K (kcal/mol): -1729.766836549
Atomization enthalpy at 298.15 K (kcal/mol): -1739.842748562
Atomization free energy at 298.15 K (kcal/mol): -1600.178070432