Molecule SMILES: C#CC12CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 3.52044, 1.58985, 1.36746
Dipole moment mu (Debye): 1.8887
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 954.8654
Zero-point vibrational energy (Hartree): 0.124917
Internal energy at 0 K (Hartree): -363.532434
Internal energy at 298.15 K (Hartree): -363.525535
Enthalpy at 298.15 K (Hartree): -363.524591
Free energy at 298.15 K (Hartree): -363.563368
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1677.0090173741
Atomization energy at 298.15 K (kcal/mol): -1686.9016967591
Atomization enthalpy at 298.15 K (kcal/mol): -1695.791616762
Atomization free energy at 298.15 K (kcal/mol): -1567.1698420141