Molecule SMILES: O=CCC1CC(=O)N1
Rotational constants A, B, C (GHz): 5.26636, 1.1083, 0.98354
Dipole moment mu (Debye): 3.9577
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1131.7391
Zero-point vibrational energy (Hartree): 0.117546
Internal energy at 0 K (Hartree): -399.828638
Internal energy at 298.15 K (Hartree): -399.820629
Enthalpy at 298.15 K (Hartree): -399.819685
Free energy at 298.15 K (Hartree): -399.862822
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1493.3760386321
Atomization energy at 298.15 K (kcal/mol): -1501.6817477561
Atomization enthalpy at 298.15 K (kcal/mol): -1509.979299263
Atomization free energy at 298.15 K (kcal/mol): -1394.191338583