Molecule SMILES: O=C1NC(CO1)C#C
Rotational constants A, B, C (GHz): 4.13822, 1.58615, 1.38701
Dipole moment mu (Debye): 4.6049
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 881.0578
Zero-point vibrational energy (Hartree): 0.096391
Internal energy at 0 K (Hartree): -398.609525
Internal energy at 298.15 K (Hartree): -398.602547
Enthalpy at 298.15 K (Hartree): -398.601602
Free energy at 298.15 K (Hartree): -398.641065
Heat capacity at 298.15 K (cal/mol K): 25.53
Atomization energy at 0 K (kcal/mol): -1356.2232790291
Atomization energy at 298.15 K (kcal/mol): -1363.3988444441
Atomization enthalpy at 298.15 K (kcal/mol): -1370.509776432
Atomization free energy at 298.15 K (kcal/mol): -1268.7504069561