Molecule SMILES: N#CC12CCOCC1N2
Rotational constants A, B, C (GHz): 3.36355, 1.31965, 1.10717
Dipole moment mu (Debye): 4.3102
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1093.4301
Zero-point vibrational energy (Hartree): 0.138726
Internal energy at 0 K (Hartree): -417.997922
Internal energy at 298.15 K (Hartree): -417.990406
Enthalpy at 298.15 K (Hartree): -417.989462
Free energy at 298.15 K (Hartree): -418.029944
Heat capacity at 298.15 K (cal/mol K): 28.923
Atomization energy at 0 K (kcal/mol): -1683.4842827451
Atomization energy at 298.15 K (kcal/mol): -1693.8770868031
Atomization enthalpy at 298.15 K (kcal/mol): -1703.360002811
Atomization free energy at 298.15 K (kcal/mol): -1567.0782257