Molecule SMILES: CCC1CC2NC12C#C
Rotational constants A, B, C (GHz): 2.62158, 1.20032, 0.96073
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1309.1007
Zero-point vibrational energy (Hartree): 0.169963
Internal energy at 0 K (Hartree): -365.941959
Internal energy at 298.15 K (Hartree): -365.932833
Enthalpy at 298.15 K (Hartree): -365.931889
Free energy at 298.15 K (Hartree): -365.975743
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1933.304400771
Atomization energy at 298.15 K (kcal/mol): -1945.3538285891
Atomization enthalpy at 298.15 K (kcal/mol): -1956.615732612
Atomization free energy at 298.15 K (kcal/mol): -1798.5117025171