Molecule SMILES: N#CC12NC3CC1OC23
Rotational constants A, B, C (GHz): 3.4103, 1.60812, 1.38385
Dipole moment mu (Debye): 3.9742
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 924.1222
Zero-point vibrational energy (Hartree): 0.115153
Internal energy at 0 K (Hartree): -416.753921
Internal energy at 298.15 K (Hartree): -416.747553
Enthalpy at 298.15 K (Hartree): -416.746609
Free energy at 298.15 K (Hartree): -416.784666
Heat capacity at 298.15 K (cal/mol K): 25.725
Atomization energy at 0 K (kcal/mol): -1530.71407915
Atomization energy at 298.15 K (kcal/mol): -1540.050158052
Atomization enthalpy at 298.15 K (kcal/mol): -1548.34708205
Atomization free energy at 298.15 K (kcal/mol): -1426.877654884