Molecule SMILES: COCCC12CCC1N2
Rotational constants A, B, C (GHz): 4.9251, 0.70645, 0.68
Dipole moment mu (Debye): 1.8381
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1744.522
Zero-point vibrational energy (Hartree): 0.193994
Internal energy at 0 K (Hartree): -404.297532
Internal energy at 298.15 K (Hartree): -404.287985
Enthalpy at 298.15 K (Hartree): -404.287041
Free energy at 298.15 K (Hartree): -404.33288
Heat capacity at 298.15 K (cal/mol K): 34.79
Atomization energy at 0 K (kcal/mol): -2019.4111857511
Atomization energy at 298.15 K (kcal/mol): -2032.972910259
Atomization enthalpy at 298.15 K (kcal/mol): -2045.420806292
Atomization free energy at 298.15 K (kcal/mol): -1871.972926129