Molecule SMILES: CC1CC2NC2C1C#C
Rotational constants A, B, C (GHz): 2.18829, 1.74336, 1.15951
Dipole moment mu (Debye): 2.02
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1120.8165
Zero-point vibrational energy (Hartree): 0.171367
Internal energy at 0 K (Hartree): -365.963069
Internal energy at 298.15 K (Hartree): -365.954438
Enthalpy at 298.15 K (Hartree): -365.953494
Free energy at 298.15 K (Hartree): -365.996553
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1946.551115761
Atomization energy at 298.15 K (kcal/mol): -1958.911160534
Atomization enthalpy at 298.15 K (kcal/mol): -1970.173064557
Atomization free energy at 298.15 K (kcal/mol): -1811.5701648071