Molecule SMILES: C#CCC1COC=N1
Rotational constants A, B, C (GHz): 6.03525, 1.2264, 1.07613
Dipole moment mu (Debye): 1.798
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1054.195
Zero-point vibrational energy (Hartree): 0.119034
Internal energy at 0 K (Hartree): -362.639192
Internal energy at 298.15 K (Hartree): -362.631668
Enthalpy at 298.15 K (Hartree): -362.630724
Free energy at 298.15 K (Hartree): -362.671761
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1511.172821381
Atomization energy at 298.15 K (kcal/mol): -1519.7834998791
Atomization enthalpy at 298.15 K (kcal/mol): -1528.081051386
Atomization free energy at 298.15 K (kcal/mol): -1411.2307179691