Molecule SMILES: CC1(CN1)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.80193, 1.3031, 1.14667
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1162.8226
Zero-point vibrational energy (Hartree): 0.158631
Internal energy at 0 K (Hartree): -419.176843
Internal energy at 298.15 K (Hartree): -419.1677
Enthalpy at 298.15 K (Hartree): -419.166756
Free energy at 298.15 K (Hartree): -419.211394
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1795.4162006201
Atomization energy at 298.15 K (kcal/mol): -1806.5651530231
Atomization enthalpy at 298.15 K (kcal/mol): -1817.234061041
Atomization free energy at 298.15 K (kcal/mol): -1667.226152064