Molecule SMILES: O=C1N2CC2C11CN1
Rotational constants A, B, C (GHz): 3.34094, 2.29744, 1.63438
Dipole moment mu (Debye): 3.2016
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 781.8468
Zero-point vibrational energy (Hartree): 0.108024
Internal energy at 0 K (Hartree): -378.665285
Internal energy at 298.15 K (Hartree): -378.658752
Enthalpy at 298.15 K (Hartree): -378.657808
Free energy at 298.15 K (Hartree): -378.695937
Heat capacity at 298.15 K (cal/mol K): 24.732
Atomization energy at 0 K (kcal/mol): -1378.942242374
Atomization energy at 298.15 K (kcal/mol): -1387.285602038
Atomization enthalpy at 298.15 K (kcal/mol): -1394.99015754
Atomization free energy at 298.15 K (kcal/mol): -1284.174578176