Molecule SMILES: C#CCC12NC1C1CC21
Rotational constants A, B, C (GHz): 3.34758, 1.24597, 1.07464
Dipole moment mu (Debye): 1.3143
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1158.7419
Zero-point vibrational energy (Hartree): 0.146664
Internal energy at 0 K (Hartree): -364.688239
Internal energy at 298.15 K (Hartree): -364.680189
Enthalpy at 298.15 K (Hartree): -364.679244
Free energy at 298.15 K (Hartree): -364.720978
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1774.435437205
Atomization energy at 298.15 K (kcal/mol): -1785.382959219
Atomization enthalpy at 298.15 K (kcal/mol): -1795.458243723
Atomization free energy at 298.15 K (kcal/mol): -1652.3579538181