Molecule SMILES: O=CC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.71863, 1.47589, 1.36806
Dipole moment mu (Debye): 3.4051
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 958.2912
Zero-point vibrational energy (Hartree): 0.125724
Internal energy at 0 K (Hartree): -400.703559
Internal energy at 298.15 K (Hartree): -400.696998
Enthalpy at 298.15 K (Hartree): -400.696054
Free energy at 298.15 K (Hartree): -400.734645
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1647.7156422361
Atomization energy at 298.15 K (kcal/mol): -1657.819792154
Atomization enthalpy at 298.15 K (kcal/mol): -1666.709712157
Atomization free energy at 298.15 K (kcal/mol): -1537.7158245721