Molecule SMILES: C#CC1C2C3OCC3N12
Rotational constants A, B, C (GHz): 2.75289, 1.86135, 1.44244
Dipole moment mu (Debye): 0.648
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 922.7463
Zero-point vibrational energy (Hartree): 0.124144
Internal energy at 0 K (Hartree): -400.613166
Internal energy at 298.15 K (Hartree): -400.606013
Enthalpy at 298.15 K (Hartree): -400.605068
Free energy at 298.15 K (Hartree): -400.644502
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1590.993221199
Atomization energy at 298.15 K (kcal/mol): -1600.7258857891
Atomization enthalpy at 298.15 K (kcal/mol): -1609.615178283
Atomization free energy at 298.15 K (kcal/mol): -1481.150280785