Molecule SMILES: NC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 3.17484, 1.67963, 1.41886
Dipole moment mu (Debye): 2.6132
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 889.5665
Zero-point vibrational energy (Hartree): 0.093495
Internal energy at 0 K (Hartree): -398.57104
Internal energy at 298.15 K (Hartree): -398.563075
Enthalpy at 298.15 K (Hartree): -398.562131
Free energy at 298.15 K (Hartree): -398.60358
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1332.073595164
Atomization energy at 298.15 K (kcal/mol): -1338.629809196
Atomization enthalpy at 298.15 K (kcal/mol): -1345.741368693
Atomization free energy at 298.15 K (kcal/mol): -1245.228232091