Molecule SMILES: N#CC1OCC2CC1N2
Rotational constants A, B, C (GHz): 3.13265, 1.49886, 1.34069
Dipole moment mu (Debye): 5.4607
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 991.003
Zero-point vibrational energy (Hartree): 0.139039
Internal energy at 0 K (Hartree): -417.984315
Internal energy at 298.15 K (Hartree): -417.977171
Enthalpy at 298.15 K (Hartree): -417.976227
Free energy at 298.15 K (Hartree): -418.015963
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1674.945767782
Atomization energy at 298.15 K (kcal/mol): -1685.572005188
Atomization enthalpy at 298.15 K (kcal/mol): -1695.054921196
Atomization free energy at 298.15 K (kcal/mol): -1558.305022371