Molecule SMILES: O=C1NC2COC12C#C
Rotational constants A, B, C (GHz): 2.2755, 1.80361, 1.28152
Dipole moment mu (Debye): 4.3314
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 986.9264
Zero-point vibrational energy (Hartree): 0.099978
Internal energy at 0 K (Hartree): -436.634196
Internal energy at 298.15 K (Hartree): -436.626514
Enthalpy at 298.15 K (Hartree): -436.625569
Free energy at 298.15 K (Hartree): -436.666419
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1467.85650262
Atomization energy at 298.15 K (kcal/mol): -1475.479481952
Atomization enthalpy at 298.15 K (kcal/mol): -1483.182782436
Atomization free energy at 298.15 K (kcal/mol): -1371.6851007891