Molecule SMILES: CC1C2C3C4C(N24)C13O
Rotational constants A, B, C (GHz): 2.49711, 2.10606, 1.5645
Dipole moment mu (Debye): 1.1207
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 911.934
Zero-point vibrational energy (Hartree): 0.147734
Internal energy at 0 K (Hartree): -401.857834
Internal energy at 298.15 K (Hartree): -401.850433
Enthalpy at 298.15 K (Hartree): -401.849489
Free energy at 298.15 K (Hartree): -401.889212
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1744.1819732971
Atomization energy at 298.15 K (kcal/mol): -1755.5361211431
Atomization enthalpy at 298.15 K (kcal/mol): -1765.612033156
Atomization free energy at 298.15 K (kcal/mol): -1620.9944264891