Molecule SMILES: CN1C2CC(NC=O)C12
Rotational constants A, B, C (GHz): 3.59393, 1.03267, 0.92792
Dipole moment mu (Debye): 3.0731
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1296.2336
Zero-point vibrational energy (Hartree): 0.159683
Internal energy at 0 K (Hartree): -419.178295
Internal energy at 298.15 K (Hartree): -419.169629
Enthalpy at 298.15 K (Hartree): -419.168685
Free energy at 298.15 K (Hartree): -419.212493
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1796.327343688
Atomization energy at 298.15 K (kcal/mol): -1807.775617884
Atomization enthalpy at 298.15 K (kcal/mol): -1818.444525902
Atomization free energy at 298.15 K (kcal/mol): -1667.915784455