Molecule SMILES: C#CC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.25421, 1.51335, 1.28439
Dipole moment mu (Debye): 1.7363
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1019.7993
Zero-point vibrational energy (Hartree): 0.149418
Internal energy at 0 K (Hartree): -364.724596
Internal energy at 298.15 K (Hartree): -364.717555
Enthalpy at 298.15 K (Hartree): -364.71661
Free energy at 298.15 K (Hartree): -364.755691
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1797.2497819181
Atomization energy at 298.15 K (kcal/mol): -1808.8304605131
Atomization enthalpy at 298.15 K (kcal/mol): -1818.905745017
Atomization free energy at 298.15 K (kcal/mol): -1674.1406737351