Molecule SMILES: C1OC2CC3C4CN3C124
Rotational constants A, B, C (GHz): 3.14851, 1.97248, 1.48494
Dipole moment mu (Debye): 1.4491
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 902.0799
Zero-point vibrational energy (Hartree): 0.150014
Internal energy at 0 K (Hartree): -401.822198
Internal energy at 298.15 K (Hartree): -401.815893
Enthalpy at 298.15 K (Hartree): -401.814949
Free energy at 298.15 K (Hartree): -401.85252
Heat capacity at 298.15 K (cal/mol K): 26.734
Atomization energy at 0 K (kcal/mol): -1721.8200625731
Atomization energy at 298.15 K (kcal/mol): -1733.8619602831
Atomization enthalpy at 298.15 K (kcal/mol): -1743.937872296
Atomization free energy at 298.15 K (kcal/mol): -1597.9698662611