Molecule SMILES: C#CC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.77516, 1.84527, 1.7255
Dipole moment mu (Debye): 1.8508
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 787.6804
Zero-point vibrational energy (Hartree): 0.119499
Internal energy at 0 K (Hartree): -325.417605
Internal energy at 298.15 K (Hartree): -325.411308
Enthalpy at 298.15 K (Hartree): -325.410363
Free energy at 298.15 K (Hartree): -325.447806
Heat capacity at 298.15 K (cal/mol K): 25.232
Atomization energy at 0 K (kcal/mol): -1508.800837361
Atomization energy at 298.15 K (kcal/mol): -1518.1820969111
Atomization enthalpy at 298.15 K (kcal/mol): -1526.479020909
Atomization free energy at 298.15 K (kcal/mol): -1407.6288163091