Molecule SMILES: CC1CC2NC12CC#C
Rotational constants A, B, C (GHz): 2.78894, 1.25747, 1.02889
Dipole moment mu (Debye): 1.76
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1231.1393
Zero-point vibrational energy (Hartree): 0.169714
Internal energy at 0 K (Hartree): -365.938091
Internal energy at 298.15 K (Hartree): -365.928951
Enthalpy at 298.15 K (Hartree): -365.928007
Free energy at 298.15 K (Hartree): -365.972082
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1930.877195959
Atomization energy at 298.15 K (kcal/mol): -1942.917838651
Atomization enthalpy at 298.15 K (kcal/mol): -1954.179742674
Atomization free energy at 298.15 K (kcal/mol): -1796.2143920681