Molecule SMILES: O=C1C2C3C4CN(C24)C13
Rotational constants A, B, C (GHz): 4.2696, 1.67409, 1.53822
Dipole moment mu (Debye): 3.9052
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 865.5544
Zero-point vibrational energy (Hartree): 0.127136
Internal energy at 0 K (Hartree): -400.684996
Internal energy at 298.15 K (Hartree): -400.679223
Enthalpy at 298.15 K (Hartree): -400.678279
Free energy at 298.15 K (Hartree): -400.714976
Heat capacity at 298.15 K (cal/mol K): 24.533
Atomization energy at 0 K (kcal/mol): -1636.0671926691
Atomization energy at 298.15 K (kcal/mol): -1646.665819679
Atomization enthalpy at 298.15 K (kcal/mol): -1655.555739682
Atomization free energy at 298.15 K (kcal/mol): -1525.3733500511