Molecule SMILES: N#CC12CC3OC3C1N2
Rotational constants A, B, C (GHz): 4.25621, 1.3111, 1.16616
Dipole moment mu (Debye): 4.4792
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1018.3219
Zero-point vibrational energy (Hartree): 0.114662
Internal energy at 0 K (Hartree): -416.780597
Internal energy at 298.15 K (Hartree): -416.773787
Enthalpy at 298.15 K (Hartree): -416.772842
Free energy at 298.15 K (Hartree): -416.81179
Heat capacity at 298.15 K (cal/mol K): 26.741
Atomization energy at 0 K (kcal/mol): -1547.453509234
Atomization energy at 298.15 K (kcal/mol): -1556.5122291581
Atomization enthalpy at 298.15 K (kcal/mol): -1564.808525647
Atomization free energy at 298.15 K (kcal/mol): -1443.898209