Molecule SMILES: CC12CC3C(C1C#C)N23
Rotational constants A, B, C (GHz): 2.65875, 1.6089, 1.33296
Dipole moment mu (Debye): 1.2206
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1027.5486
Zero-point vibrational energy (Hartree): 0.147219
Internal energy at 0 K (Hartree): -364.72827
Internal energy at 298.15 K (Hartree): -364.720336
Enthalpy at 298.15 K (Hartree): -364.719391
Free energy at 298.15 K (Hartree): -364.760365
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1799.5552499841
Atomization energy at 298.15 K (kcal/mol): -1810.5755630421
Atomization enthalpy at 298.15 K (kcal/mol): -1820.650847546
Atomization free energy at 298.15 K (kcal/mol): -1677.0736508011