Molecule SMILES: O=C1C2CC(N2)C11CN1
Rotational constants A, B, C (GHz): 2.66746, 1.83764, 1.42934
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 943.1122
Zero-point vibrational energy (Hartree): 0.13903
Internal energy at 0 K (Hartree): -417.966393
Internal energy at 298.15 K (Hartree): -417.95943
Enthalpy at 298.15 K (Hartree): -417.958486
Free energy at 298.15 K (Hartree): -417.997704
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1663.699551484
Atomization energy at 298.15 K (kcal/mol): -1674.439368019
Atomization enthalpy at 298.15 K (kcal/mol): -1683.922284027
Atomization free energy at 298.15 K (kcal/mol): -1546.8473355401