Molecule SMILES: CC1=CCC(=O)CNC1
Rotational constants A, B, C (GHz): 2.74038, 1.29238, 0.99494
Dipole moment mu (Debye): 3.4478
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1242.5391
Zero-point vibrational energy (Hartree): 0.171811
Internal energy at 0 K (Hartree): -403.162241
Internal energy at 298.15 K (Hartree): -403.153455
Enthalpy at 298.15 K (Hartree): -403.15251
Free energy at 298.15 K (Hartree): -403.195805
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1934.8574855461
Atomization energy at 298.15 K (kcal/mol): -1947.1196389151
Atomization enthalpy at 298.15 K (kcal/mol): -1958.380915429
Atomization free energy at 298.15 K (kcal/mol): -1799.6707116401