Molecule SMILES: OCC12CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 4.47123, 0.98882, 0.93863
Dipole moment mu (Debye): 1.749
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1292.3454
Zero-point vibrational energy (Hartree): 0.160162
Internal energy at 0 K (Hartree): -419.127216
Internal energy at 298.15 K (Hartree): -419.118805
Enthalpy at 298.15 K (Hartree): -419.117861
Free energy at 298.15 K (Hartree): -419.160592
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1764.274811477
Atomization energy at 298.15 K (kcal/mol): -1775.8831004681
Atomization enthalpy at 298.15 K (kcal/mol): -1786.552008486
Atomization free energy at 298.15 K (kcal/mol): -1635.347439846