Molecule SMILES: N#CCN1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.61983, 1.0018, 0.96956
Dipole moment mu (Debye): 3.2976
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1179.3546
Zero-point vibrational energy (Hartree): 0.111948
Internal energy at 0 K (Hartree): -416.683872
Internal energy at 298.15 K (Hartree): -416.67677
Enthalpy at 298.15 K (Hartree): -416.675826
Free energy at 298.15 K (Hartree): -416.716056
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1486.757701209
Atomization energy at 298.15 K (kcal/mol): -1495.633188505
Atomization enthalpy at 298.15 K (kcal/mol): -1503.930112503
Atomization free energy at 298.15 K (kcal/mol): -1383.824262394