Molecule SMILES: C1CC12C(=O)C3(N2)CC3
Rotational constants A, B, C (GHz): 3.26162, 1.3057, 1.09802
Dipole moment mu (Debye): 2.4234
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1150.8781
Zero-point vibrational energy (Hartree): 0.147075
Internal energy at 0 K (Hartree): -401.913537
Internal energy at 298.15 K (Hartree): -401.905302
Enthalpy at 298.15 K (Hartree): -401.904357
Free energy at 298.15 K (Hartree): -401.946485
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1779.1361071241
Atomization energy at 298.15 K (kcal/mol): -1789.966912464
Atomization enthalpy at 298.15 K (kcal/mol): -1800.042196968
Atomization free energy at 298.15 K (kcal/mol): -1656.933749446