Molecule SMILES: C1CC12C(=CC(=O)N2)N
Rotational constants A, B, C (GHz): 2.84484, 1.48783, 1.06238
Dipole moment mu (Debye): 5.8541
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1111.6556
Zero-point vibrational energy (Hartree): 0.137168
Internal energy at 0 K (Hartree): -418.045119
Internal energy at 298.15 K (Hartree): -418.037022
Enthalpy at 298.15 K (Hartree): -418.036078
Free energy at 298.15 K (Hartree): -418.077326
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1713.100825018
Atomization energy at 298.15 K (kcal/mol): -1723.129046347
Atomization enthalpy at 298.15 K (kcal/mol): -1732.611962355
Atomization free energy at 298.15 K (kcal/mol): -1596.810857138