Molecule SMILES: COC12CN(C1)C2C#C
Rotational constants A, B, C (GHz): 2.71506, 1.36722, 1.08282
Dipole moment mu (Debye): 2.0173
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1162.7771
Zero-point vibrational energy (Hartree): 0.146312
Internal energy at 0 K (Hartree): -401.822664
Internal energy at 298.15 K (Hartree): -401.814073
Enthalpy at 298.15 K (Hartree): -401.813129
Free energy at 298.15 K (Hartree): -401.85611
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1722.112481767
Atomization energy at 298.15 K (kcal/mol): -1732.7198939031
Atomization enthalpy at 298.15 K (kcal/mol): -1742.795805916
Atomization free energy at 298.15 K (kcal/mol): -1600.222623571