Molecule SMILES: O=CC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 4.02099, 1.46615, 1.35578
Dipole moment mu (Debye): 1.7308
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 951.4645
Zero-point vibrational energy (Hartree): 0.125537
Internal energy at 0 K (Hartree): -400.700706
Internal energy at 298.15 K (Hartree): -400.694076
Enthalpy at 298.15 K (Hartree): -400.693132
Free energy at 298.15 K (Hartree): -400.731863
Heat capacity at 298.15 K (cal/mol K): 26.203
Atomization energy at 0 K (kcal/mol): -1645.9253590591
Atomization energy at 298.15 K (kcal/mol): -1655.986210856
Atomization enthalpy at 298.15 K (kcal/mol): -1664.876130859
Atomization free energy at 298.15 K (kcal/mol): -1535.9700945341