Molecule SMILES: CC1(CN1)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.01343, 0.97089, 0.95542
Dipole moment mu (Debye): 3.8396
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1296.0941
Zero-point vibrational energy (Hartree): 0.15945
Internal energy at 0 K (Hartree): -419.205807
Internal energy at 298.15 K (Hartree): -419.19702
Enthalpy at 298.15 K (Hartree): -419.196076
Free energy at 298.15 K (Hartree): -419.239704
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1813.591371296
Atomization energy at 298.15 K (kcal/mol): -1824.9637169031
Atomization enthalpy at 298.15 K (kcal/mol): -1835.632624921
Atomization free energy at 298.15 K (kcal/mol): -1684.9909318541