Molecule SMILES: CC1=CCNCC(=O)C1
Rotational constants A, B, C (GHz): 2.06682, 1.6604, 1.02776
Dipole moment mu (Debye): 3.0815
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1203.0885
Zero-point vibrational energy (Hartree): 0.171852
Internal energy at 0 K (Hartree): -403.162255
Internal energy at 298.15 K (Hartree): -403.153494
Enthalpy at 298.15 K (Hartree): -403.15255
Free energy at 298.15 K (Hartree): -403.195773
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -1934.8662706721
Atomization energy at 298.15 K (kcal/mol): -1947.1441117661
Atomization enthalpy at 298.15 K (kcal/mol): -1958.406015789
Atomization free energy at 298.15 K (kcal/mol): -1799.650631352