Molecule SMILES: C1NC1C#CC1COC1
Rotational constants A, B, C (GHz): 6.50053, 0.59276, 0.57098
Dipole moment mu (Debye): 2.1649
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1920.7248
Zero-point vibrational energy (Hartree): 0.147908
Internal energy at 0 K (Hartree): -401.860569
Internal energy at 298.15 K (Hartree): -401.851638
Enthalpy at 298.15 K (Hartree): -401.850693
Free energy at 298.15 K (Hartree): -401.897236
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1745.898210412
Atomization energy at 298.15 K (kcal/mol): -1756.292269488
Atomization enthalpy at 298.15 K (kcal/mol): -1766.367553992
Atomization free energy at 298.15 K (kcal/mol): -1626.0295587051