Molecule SMILES: N=C1NC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.67621, 1.47738, 1.04021
Dipole moment mu (Debye): 2.4484
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1082.1984
Zero-point vibrational energy (Hartree): 0.089242
Internal energy at 0 K (Hartree): -452.762918
Internal energy at 298.15 K (Hartree): -452.755157
Enthalpy at 298.15 K (Hartree): -452.754213
Free energy at 298.15 K (Hartree): -452.795788
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1400.026544774
Atomization energy at 298.15 K (kcal/mol): -1406.710770642
Atomization enthalpy at 298.15 K (kcal/mol): -1413.82170263
Atomization free energy at 298.15 K (kcal/mol): -1310.638515233