Molecule SMILES: N=C1CC2CN2CCO1
Rotational constants A, B, C (GHz): 2.82683, 1.53191, 1.09071
Dipole moment mu (Debye): 2.5458
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1112.1477
Zero-point vibrational energy (Hartree): 0.161904
Internal energy at 0 K (Hartree): -419.184867
Internal energy at 298.15 K (Hartree): -419.177183
Enthalpy at 298.15 K (Hartree): -419.176239
Free energy at 298.15 K (Hartree): -419.217076
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1800.451332836
Atomization energy at 298.15 K (kcal/mol): -1812.5158208701
Atomization enthalpy at 298.15 K (kcal/mol): -1823.184728888
Atomization free energy at 298.15 K (kcal/mol): -1670.791658202