Molecule SMILES: N#CC1C2NCC=CC12
Rotational constants A, B, C (GHz): 2.33818, 1.6717, 1.56024
Dipole moment mu (Debye): 4.6107
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 964.5263
Zero-point vibrational energy (Hartree): 0.139076
Internal energy at 0 K (Hartree): -380.866939
Internal energy at 298.15 K (Hartree): -380.85948
Enthalpy at 298.15 K (Hartree): -380.858536
Free energy at 298.15 K (Hartree): -380.898808
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1737.967124161
Atomization energy at 298.15 K (kcal/mol): -1748.396323741
Atomization enthalpy at 298.15 K (kcal/mol): -1757.879239749
Atomization free energy at 298.15 K (kcal/mol): -1621.721081911