Molecule SMILES: C#CC1C2N1CC21CO1
Rotational constants A, B, C (GHz): 4.97815, 0.98755, 0.91322
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1261.2425
Zero-point vibrational energy (Hartree): 0.12266
Internal energy at 0 K (Hartree): -400.632682
Internal energy at 298.15 K (Hartree): -400.624863
Enthalpy at 298.15 K (Hartree): -400.623918
Free energy at 298.15 K (Hartree): -400.664984
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1603.239686843
Atomization energy at 298.15 K (kcal/mol): -1612.5544304391
Atomization enthalpy at 298.15 K (kcal/mol): -1621.443722933
Atomization free energy at 298.15 K (kcal/mol): -1494.002920123