Molecule SMILES: N#CC1=C2CN3C(C1)C23
Rotational constants A, B, C (GHz): 3.77489, 1.5165, 1.25195
Dipole moment mu (Debye): 4.1705
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 967.2566
Zero-point vibrational energy (Hartree): 0.113987
Internal energy at 0 K (Hartree): -379.566292
Internal energy at 298.15 K (Hartree): -379.559567
Enthalpy at 298.15 K (Hartree): -379.558623
Free energy at 298.15 K (Hartree): -379.597386
Heat capacity at 298.15 K (cal/mol K): 26.501
Atomization energy at 0 K (kcal/mol): -1549.651045752
Atomization energy at 298.15 K (kcal/mol): -1558.7637314501
Atomization enthalpy at 298.15 K (kcal/mol): -1567.060655448
Atomization free energy at 298.15 K (kcal/mol): -1446.289645799