Molecule SMILES: N#CC1C2NCCOC12
Rotational constants A, B, C (GHz): 2.50614, 1.50512, 1.47732
Dipole moment mu (Debye): 5.0971
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 996.0554
Zero-point vibrational energy (Hartree): 0.138278
Internal energy at 0 K (Hartree): -417.988538
Internal energy at 298.15 K (Hartree): -417.980827
Enthalpy at 298.15 K (Hartree): -417.979883
Free energy at 298.15 K (Hartree): -418.020878
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1677.595738289
Atomization energy at 298.15 K (kcal/mol): -1687.866178092
Atomization enthalpy at 298.15 K (kcal/mol): -1697.3490941
Atomization free energy at 298.15 K (kcal/mol): -1561.389229106