Molecule SMILES: CN1CC1(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.61175, 1.33261, 1.12488
Dipole moment mu (Debye): 0.6066
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1160.0341
Zero-point vibrational energy (Hartree): 0.158269
Internal energy at 0 K (Hartree): -419.153472
Internal energy at 298.15 K (Hartree): -419.14441
Enthalpy at 298.15 K (Hartree): -419.143466
Free energy at 298.15 K (Hartree): -419.18724
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1780.7506877811
Atomization energy at 298.15 K (kcal/mol): -1791.950468413
Atomization enthalpy at 298.15 K (kcal/mol): -1802.619376431
Atomization free energy at 298.15 K (kcal/mol): -1652.069299678