Molecule SMILES: N#CC1CCOCOC1
Rotational constants A, B, C (GHz): 3.12228, 1.19581, 0.92392
Dipole moment mu (Debye): 3.2768
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1229.0313
Zero-point vibrational energy (Hartree): 0.149605
Internal energy at 0 K (Hartree): -439.093617
Internal energy at 298.15 K (Hartree): -439.085408
Enthalpy at 298.15 K (Hartree): -439.084464
Free energy at 298.15 K (Hartree): -439.126761
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1755.462075081
Atomization energy at 298.15 K (kcal/mol): -1766.308568146
Atomization enthalpy at 298.15 K (kcal/mol): -1776.3844801591
Atomization free energy at 298.15 K (kcal/mol): -1633.126685495