Molecule SMILES: OC1C(CC#C)OC1=N
Rotational constants A, B, C (GHz): 3.2816, 1.05638, 0.87192
Dipole moment mu (Debye): 0.8761
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1298.0319
Zero-point vibrational energy (Hartree): 0.122112
Internal energy at 0 K (Hartree): -437.841687
Internal energy at 298.15 K (Hartree): -437.832552
Enthalpy at 298.15 K (Hartree): -437.831608
Free energy at 298.15 K (Hartree): -437.876292
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1597.7163526251
Atomization energy at 298.15 K (kcal/mol): -1606.2046668681
Atomization enthalpy at 298.15 K (kcal/mol): -1615.094586871
Atomization free energy at 298.15 K (kcal/mol): -1489.66871546