Molecule SMILES: O=C1C=CC23CCC12N3
Rotational constants A, B, C (GHz): 2.89736, 1.81834, 1.42881
Dipole moment mu (Debye): 3.0673
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 925.4886
Zero-point vibrational energy (Hartree): 0.126276
Internal energy at 0 K (Hartree): -400.71246
Internal energy at 298.15 K (Hartree): -400.705647
Enthalpy at 298.15 K (Hartree): -400.704702
Free energy at 298.15 K (Hartree): -400.743484
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1653.3010998451
Atomization energy at 298.15 K (kcal/mol): -1663.247117495
Atomization enthalpy at 298.15 K (kcal/mol): -1672.136409989
Atomization free energy at 298.15 K (kcal/mol): -1543.2623766231