Molecule SMILES: OC12C3C4N3C1C24O
Rotational constants A, B, C (GHz): 3.12426, 2.7657, 1.90478
Dipole moment mu (Debye): 0.8787
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 698.8949
Zero-point vibrational energy (Hartree): 0.094251
Internal energy at 0 K (Hartree): -398.450588
Internal energy at 298.15 K (Hartree): -398.444263
Enthalpy at 298.15 K (Hartree): -398.443319
Free energy at 298.15 K (Hartree): -398.480592
Heat capacity at 298.15 K (cal/mol K): 25.175
Atomization energy at 0 K (kcal/mol): -1256.488881096
Atomization energy at 298.15 K (kcal/mol): -1264.074209888
Atomization enthalpy at 298.15 K (kcal/mol): -1271.185769385
Atomization free energy at 298.15 K (kcal/mol): -1168.0521551991