Molecule SMILES: O=C1OC2(CNC12)C#C
Rotational constants A, B, C (GHz): 2.86126, 1.50737, 1.15164
Dipole moment mu (Debye): 4.9845
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1033.1097
Zero-point vibrational energy (Hartree): 0.100163
Internal energy at 0 K (Hartree): -436.633472
Internal energy at 298.15 K (Hartree): -436.625906
Enthalpy at 298.15 K (Hartree): -436.624962
Free energy at 298.15 K (Hartree): -436.665628
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1467.402186104
Atomization energy at 298.15 K (kcal/mol): -1475.09795648
Atomization enthalpy at 298.15 K (kcal/mol): -1482.801884473
Atomization free energy at 298.15 K (kcal/mol): -1371.18874117