Molecule SMILES: N=C1OC2C(CC#C)C12
Rotational constants A, B, C (GHz): 4.1372, 0.97602, 0.94409
Dipole moment mu (Debye): 2.2513
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1266.1491
Zero-point vibrational energy (Hartree): 0.123147
Internal energy at 0 K (Hartree): -400.680021
Internal energy at 298.15 K (Hartree): -400.671897
Enthalpy at 298.15 K (Hartree): -400.670953
Free energy at 298.15 K (Hartree): -400.713378
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1632.945335394
Atomization energy at 298.15 K (kcal/mol): -1642.068688745
Atomization enthalpy at 298.15 K (kcal/mol): -1650.958608748
Atomization free energy at 298.15 K (kcal/mol): -1524.370590669