Molecule SMILES: CCC1=CC(=O)NCC1
Rotational constants A, B, C (GHz): 3.01245, 1.09758, 0.87196
Dipole moment mu (Debye): 4.4812
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1369.655
Zero-point vibrational energy (Hartree): 0.172717
Internal energy at 0 K (Hartree): -403.209298
Internal energy at 298.15 K (Hartree): -403.200448
Enthalpy at 298.15 K (Hartree): -403.199504
Free energy at 298.15 K (Hartree): -403.243122
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1964.3861765591
Atomization energy at 298.15 K (kcal/mol): -1976.6081693521
Atomization enthalpy at 298.15 K (kcal/mol): -1987.870073375
Atomization free energy at 298.15 K (kcal/mol): -1829.3625549931