Molecule SMILES: OC1C2C3CN4C3C1C24
Rotational constants A, B, C (GHz): 3.78299, 1.70224, 1.57634
Dipole moment mu (Debye): 2.3389
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 890.02
Zero-point vibrational energy (Hartree): 0.150926
Internal energy at 0 K (Hartree): -401.876283
Internal energy at 298.15 K (Hartree): -401.870029
Enthalpy at 298.15 K (Hartree): -401.869085
Free energy at 298.15 K (Hartree): -401.906593
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1755.7588868381
Atomization energy at 298.15 K (kcal/mol): -1767.8327875071
Atomization enthalpy at 298.15 K (kcal/mol): -1777.90869952
Atomization free energy at 298.15 K (kcal/mol): -1631.901160418