Molecule SMILES: C1CC12C=CC(=O)N2
Rotational constants A, B, C (GHz): 5.12685, 1.60813, 1.35629
Dipole moment mu (Debye): 4.5764
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 895.4435
Zero-point vibrational energy (Hartree): 0.119792
Internal energy at 0 K (Hartree): -362.695793
Internal energy at 298.15 K (Hartree): -362.688831
Enthalpy at 298.15 K (Hartree): -362.687887
Free energy at 298.15 K (Hartree): -362.727337
Heat capacity at 298.15 K (cal/mol K): 26.548
Atomization energy at 0 K (kcal/mol): -1546.69045829
Atomization energy at 298.15 K (kcal/mol): -1555.653796846
Atomization enthalpy at 298.15 K (kcal/mol): -1563.951348353
Atomization free energy at 298.15 K (kcal/mol): -1446.105158153