Molecule SMILES: CC1C(CC#C)N1C
Rotational constants A, B, C (GHz): 3.76741, 1.29953, 1.14413
Dipole moment mu (Debye): 1.4723
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1114.1976
Zero-point vibrational energy (Hartree): 0.162806
Internal energy at 0 K (Hartree): -327.858995
Internal energy at 298.15 K (Hartree): -327.84959
Enthalpy at 298.15 K (Hartree): -327.848646
Free energy at 298.15 K (Hartree): -327.893215
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1785.091795043
Atomization energy at 298.15 K (kcal/mol): -1796.076967597
Atomization enthalpy at 298.15 K (kcal/mol): -1806.746503124
Atomization free energy at 298.15 K (kcal/mol): -1659.6998091181