Molecule SMILES: OCCN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.15769, 1.03377, 0.96404
Dipole moment mu (Debye): 4.2264
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1266.0004
Zero-point vibrational energy (Hartree): 0.159228
Internal energy at 0 K (Hartree): -419.079453
Internal energy at 298.15 K (Hartree): -419.071328
Enthalpy at 298.15 K (Hartree): -419.070384
Free energy at 298.15 K (Hartree): -419.112686
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1734.30309911
Atomization energy at 298.15 K (kcal/mol): -1746.090855675
Atomization enthalpy at 298.15 K (kcal/mol): -1756.759763693
Atomization free energy at 298.15 K (kcal/mol): -1605.285993692