Molecule SMILES: CC(=O)C12NC1C1CC21
Rotational constants A, B, C (GHz): 3.41367, 1.3707, 1.12676
Dipole moment mu (Debye): 2.901
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1105.8424
Zero-point vibrational energy (Hartree): 0.146828
Internal energy at 0 K (Hartree): -401.887233
Internal energy at 298.15 K (Hartree): -401.879161
Enthalpy at 298.15 K (Hartree): -401.878217
Free energy at 298.15 K (Hartree): -401.919896
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1762.630110388
Atomization energy at 298.15 K (kcal/mol): -1773.563199695
Atomization enthalpy at 298.15 K (kcal/mol): -1783.639111708
Atomization free energy at 298.15 K (kcal/mol): -1640.248912645