Molecule SMILES: CC1=CC(=O)CNCC1
Rotational constants A, B, C (GHz): 2.11634, 1.52492, 0.92712
Dipole moment mu (Debye): 3.9832
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1276.3768
Zero-point vibrational energy (Hartree): 0.172087
Internal energy at 0 K (Hartree): -403.172551
Internal energy at 298.15 K (Hartree): -403.163696
Enthalpy at 298.15 K (Hartree): -403.162752
Free energy at 298.15 K (Hartree): -403.206588
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1941.3271033361
Atomization energy at 298.15 K (kcal/mol): -1953.545958584
Atomization enthalpy at 298.15 K (kcal/mol): -1964.807862607
Atomization free energy at 298.15 K (kcal/mol): -1806.437141187