Molecule SMILES: C#CC1=C2CC3C2N3C1
Rotational constants A, B, C (GHz): 3.82648, 1.48996, 1.24125
Dipole moment mu (Debye): 0.7945
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 997.0757
Zero-point vibrational energy (Hartree): 0.123901
Internal energy at 0 K (Hartree): -363.457658
Internal energy at 298.15 K (Hartree): -363.450562
Enthalpy at 298.15 K (Hartree): -363.449618
Free energy at 298.15 K (Hartree): -363.488926
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1630.08640439
Atomization energy at 298.15 K (kcal/mol): -1639.8554645021
Atomization enthalpy at 298.15 K (kcal/mol): -1648.745384505
Atomization free energy at 298.15 K (kcal/mol): -1520.4568170361