Molecule SMILES: O=C1C2C3CC4C(C23)N14
Rotational constants A, B, C (GHz): 2.91768, 2.04874, 1.79976
Dipole moment mu (Debye): 4.5945
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 821.793
Zero-point vibrational energy (Hartree): 0.127993
Internal energy at 0 K (Hartree): -400.759522
Internal energy at 298.15 K (Hartree): -400.753688
Enthalpy at 298.15 K (Hartree): -400.752744
Free energy at 298.15 K (Hartree): -400.789578
Heat capacity at 298.15 K (cal/mol K): 24.671
Atomization energy at 0 K (kcal/mol): -1682.8329284031
Atomization energy at 298.15 K (kcal/mol): -1693.393277364
Atomization enthalpy at 298.15 K (kcal/mol): -1702.283197367
Atomization free energy at 298.15 K (kcal/mol): -1572.1867764691