Molecule SMILES: C1CC2(C1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.38048, 1.93138, 1.54907
Dipole moment mu (Debye): 2.5089
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 873.0318
Zero-point vibrational energy (Hartree): 0.142605
Internal energy at 0 K (Hartree): -363.84598
Internal energy at 298.15 K (Hartree): -363.838635
Enthalpy at 298.15 K (Hartree): -363.837691
Free energy at 298.15 K (Hartree): -363.877734
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1640.591532559
Atomization energy at 298.15 K (kcal/mol): -1651.0916406561
Atomization enthalpy at 298.15 K (kcal/mol): -1660.575184173
Atomization free energy at 298.15 K (kcal/mol): -1526.76704754