Molecule SMILES: O=CCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.64189, 1.07754, 1.02651
Dipole moment mu (Debye): 2.8097
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1157.9149
Zero-point vibrational energy (Hartree): 0.122855
Internal energy at 0 K (Hartree): -400.625326
Internal energy at 298.15 K (Hartree): -400.617887
Enthalpy at 298.15 K (Hartree): -400.616943
Free energy at 298.15 K (Hartree): -400.658321
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1598.623730639
Atomization energy at 298.15 K (kcal/mol): -1608.176927655
Atomization enthalpy at 298.15 K (kcal/mol): -1617.066847658
Atomization free energy at 298.15 K (kcal/mol): -1489.8218276561