Molecule SMILES: C#CC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 4.50841, 1.45835, 1.30637
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 963.9474
Zero-point vibrational energy (Hartree): 0.125274
Internal energy at 0 K (Hartree): -363.519725
Internal energy at 298.15 K (Hartree): -363.51309
Enthalpy at 298.15 K (Hartree): -363.512145
Free energy at 298.15 K (Hartree): -363.550455
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1669.0340054931
Atomization energy at 298.15 K (kcal/mol): -1679.0923472541
Atomization enthalpy at 298.15 K (kcal/mol): -1687.981639748
Atomization free energy at 298.15 K (kcal/mol): -1559.0668182971