Molecule SMILES: C#CC1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.02513, 1.70689, 1.51606
Dipole moment mu (Debye): 0.8769
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 913.1506
Zero-point vibrational energy (Hartree): 0.125273
Internal energy at 0 K (Hartree): -400.657109
Internal energy at 298.15 K (Hartree): -400.65019
Enthalpy at 298.15 K (Hartree): -400.649246
Free energy at 298.15 K (Hartree): -400.68828
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1618.5678491861
Atomization energy at 298.15 K (kcal/mol): -1628.447350882
Atomization enthalpy at 298.15 K (kcal/mol): -1637.337270885
Atomization free energy at 298.15 K (kcal/mol): -1508.621369787