Molecule SMILES: N#CC12CNC3C(O1)C23
Rotational constants A, B, C (GHz): 3.55895, 1.56172, 1.33985
Dipole moment mu (Debye): 4.625
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 938.316
Zero-point vibrational energy (Hartree): 0.114454
Internal energy at 0 K (Hartree): -416.75697
Internal energy at 298.15 K (Hartree): -416.75025
Enthalpy at 298.15 K (Hartree): -416.749306
Free energy at 298.15 K (Hartree): -416.78801
Heat capacity at 298.15 K (cal/mol K): 26.678
Atomization energy at 0 K (kcal/mol): -1532.627354091
Atomization energy at 298.15 K (kcal/mol): -1541.742549825
Atomization enthalpy at 298.15 K (kcal/mol): -1550.039473823
Atomization free energy at 298.15 K (kcal/mol): -1428.97604498