Molecule SMILES: CN1CC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.50788, 1.62656, 1.09677
Dipole moment mu (Debye): 3.7834
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1118.99
Zero-point vibrational energy (Hartree): 0.160967
Internal energy at 0 K (Hartree): -419.215806
Internal energy at 298.15 K (Hartree): -419.20764
Enthalpy at 298.15 K (Hartree): -419.206696
Free energy at 298.15 K (Hartree): -419.248424
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1819.865833787
Atomization energy at 298.15 K (kcal/mol): -1831.627862483
Atomization enthalpy at 298.15 K (kcal/mol): -1842.296770501
Atomization free energy at 298.15 K (kcal/mol): -1690.462810334