Molecule SMILES: CC1=CC(=O)CCN1C
Rotational constants A, B, C (GHz): 2.85136, 1.32786, 0.93916
Dipole moment mu (Debye): 5.672
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1260.5571
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -403.192877
Internal energy at 298.15 K (Hartree): -403.183889
Enthalpy at 298.15 K (Hartree): -403.182945
Free energy at 298.15 K (Hartree): -403.226451
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1954.08185127
Atomization energy at 298.15 K (kcal/mol): -1966.2172478211
Atomization enthalpy at 298.15 K (kcal/mol): -1977.479151844
Atomization free energy at 298.15 K (kcal/mol): -1818.901352454