Molecule SMILES: N#CC12C3NCC1OC23
Rotational constants A, B, C (GHz): 3.24027, 1.46387, 1.38697
Dipole moment mu (Debye): 3.6141
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 957.9635
Zero-point vibrational energy (Hartree): 0.115166
Internal energy at 0 K (Hartree): -416.76817
Internal energy at 298.15 K (Hartree): -416.761452
Enthalpy at 298.15 K (Hartree): -416.760508
Free energy at 298.15 K (Hartree): -416.799364
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1539.655454891
Atomization energy at 298.15 K (kcal/mol): -1548.7719056431
Atomization enthalpy at 298.15 K (kcal/mol): -1557.068829641
Atomization free energy at 298.15 K (kcal/mol): -1436.100782166