Molecule SMILES: O=C1CC2CN2CCO1
Rotational constants A, B, C (GHz): 2.86435, 1.50954, 1.07464
Dipole moment mu (Debye): 3.9604
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1102.3949
Zero-point vibrational energy (Hartree): 0.149422
Internal energy at 0 K (Hartree): -439.084368
Internal energy at 298.15 K (Hartree): -439.076698
Enthalpy at 298.15 K (Hartree): -439.075754
Free energy at 298.15 K (Hartree): -439.116823
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1749.65824434
Atomization energy at 298.15 K (kcal/mol): -1760.8429647561
Atomization enthalpy at 298.15 K (kcal/mol): -1770.918876769
Atomization free energy at 298.15 K (kcal/mol): -1626.890501053