Molecule SMILES: C1C2C3COC4C3C4N12
Rotational constants A, B, C (GHz): 2.84095, 2.10489, 1.83253
Dipole moment mu (Debye): 1.7776
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 837.3048
Zero-point vibrational energy (Hartree): 0.151584
Internal energy at 0 K (Hartree): -401.895694
Internal energy at 298.15 K (Hartree): -401.889691
Enthalpy at 298.15 K (Hartree): -401.888747
Free energy at 298.15 K (Hartree): -401.92569
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1767.9394640371
Atomization energy at 298.15 K (kcal/mol): -1780.1708694651
Atomization enthalpy at 298.15 K (kcal/mol): -1790.246781478
Atomization free energy at 298.15 K (kcal/mol): -1643.884699791