Molecule SMILES: NC(=O)C(O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.92145, 1.51545, 1.3556
Dipole moment mu (Debye): 4.4508
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1046.0973
Zero-point vibrational energy (Hartree): 0.09602
Internal energy at 0 K (Hartree): -473.81115
Internal energy at 298.15 K (Hartree): -473.801151
Enthalpy at 298.15 K (Hartree): -473.800207
Free energy at 298.15 K (Hartree): -473.846485
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1442.220877443
Atomization energy at 298.15 K (kcal/mol): -1448.389290913
Atomization enthalpy at 298.15 K (kcal/mol): -1456.093218906
Atomization free energy at 298.15 K (kcal/mol): -1347.746259948