Molecule SMILES: O=C1OC2CNC12C#C
Rotational constants A, B, C (GHz): 2.28892, 1.80853, 1.25827
Dipole moment mu (Debye): 4.8792
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 990.9189
Zero-point vibrational energy (Hartree): 0.100331
Internal energy at 0 K (Hartree): -436.63418
Internal energy at 298.15 K (Hartree): -436.626586
Enthalpy at 298.15 K (Hartree): -436.625642
Free energy at 298.15 K (Hartree): -436.666346
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1467.8464624761
Atomization energy at 298.15 K (kcal/mol): -1475.5246626
Atomization enthalpy at 298.15 K (kcal/mol): -1483.228590593
Atomization free energy at 298.15 K (kcal/mol): -1371.639292632