Molecule SMILES: O=CCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.66905, 1.09434, 1.06445
Dipole moment mu (Debye): 3.053
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1136.7666
Zero-point vibrational energy (Hartree): 0.12275
Internal energy at 0 K (Hartree): -400.628143
Internal energy at 298.15 K (Hartree): -400.620646
Enthalpy at 298.15 K (Hartree): -400.619702
Free energy at 298.15 K (Hartree): -400.661248
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1600.3914234921
Atomization energy at 298.15 K (kcal/mol): -1609.9082249861
Atomization enthalpy at 298.15 K (kcal/mol): -1618.798144989
Atomization free energy at 298.15 K (kcal/mol): -1491.6585464991