Molecule SMILES: N#CC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.25528, 1.52503, 1.29368
Dipole moment mu (Debye): 4.7736
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 992.1399
Zero-point vibrational energy (Hartree): 0.13927
Internal energy at 0 K (Hartree): -380.83258
Internal energy at 298.15 K (Hartree): -380.825914
Enthalpy at 298.15 K (Hartree): -380.82497
Free energy at 298.15 K (Hartree): -380.86349
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1716.40654243
Atomization energy at 298.15 K (kcal/mol): -1727.3333566471
Atomization enthalpy at 298.15 K (kcal/mol): -1736.816272655
Atomization free energy at 298.15 K (kcal/mol): -1599.558719049