Molecule SMILES: O=C1C2CN3C4C3C1C24
Rotational constants A, B, C (GHz): 3.47822, 1.81867, 1.61971
Dipole moment mu (Debye): 2.7623
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 849.7579
Zero-point vibrational energy (Hartree): 0.127032
Internal energy at 0 K (Hartree): -400.70856
Internal energy at 298.15 K (Hartree): -400.702613
Enthalpy at 298.15 K (Hartree): -400.701669
Free energy at 298.15 K (Hartree): -400.738755
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1650.853814745
Atomization energy at 298.15 K (kcal/mol): -1661.343255189
Atomization enthalpy at 298.15 K (kcal/mol): -1670.233175192
Atomization free energy at 298.15 K (kcal/mol): -1540.294886562