Molecule SMILES: CC1C2C(C#C)N2C1C
Rotational constants A, B, C (GHz): 2.07057, 1.51807, 1.47919
Dipole moment mu (Debye): 1.473
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1083.9052
Zero-point vibrational energy (Hartree): 0.169484
Internal energy at 0 K (Hartree): -365.930922
Internal energy at 298.15 K (Hartree): -365.921746
Enthalpy at 298.15 K (Hartree): -365.920802
Free energy at 298.15 K (Hartree): -365.964155
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1926.3785839381
Atomization energy at 298.15 K (kcal/mol): -1938.3966363061
Atomization enthalpy at 298.15 K (kcal/mol): -1949.658540329
Atomization free energy at 298.15 K (kcal/mol): -1791.2401282251