Molecule SMILES: COC1=NCCN1
Rotational constants A, B, C (GHz): 6.71199, 2.02917, 1.6164
Dipole moment mu (Debye): 1.5234
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 766.7454
Zero-point vibrational energy (Hartree): 0.127355
Internal energy at 0 K (Hartree): -341.849127
Internal energy at 298.15 K (Hartree): -341.842318
Enthalpy at 298.15 K (Hartree): -341.841373
Free energy at 298.15 K (Hartree): -341.879953
Heat capacity at 298.15 K (cal/mol K): 24.183
Atomization energy at 0 K (kcal/mol): -1397.810182986
Atomization energy at 298.15 K (kcal/mol): -1406.868275401
Atomization enthalpy at 298.15 K (kcal/mol): -1415.165826908
Atomization free energy at 298.15 K (kcal/mol): -1298.907861987