Molecule SMILES: C#CC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.29849, 1.73322, 1.19684
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1043.1409
Zero-point vibrational energy (Hartree): 0.123006
Internal energy at 0 K (Hartree): -400.632906
Internal energy at 298.15 K (Hartree): -400.625095
Enthalpy at 298.15 K (Hartree): -400.62415
Free energy at 298.15 K (Hartree): -400.66522
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1603.380248859
Atomization energy at 298.15 K (kcal/mol): -1612.700012527
Atomization enthalpy at 298.15 K (kcal/mol): -1621.589305021
Atomization free energy at 298.15 K (kcal/mol): -1494.151012247