Molecule SMILES: CC1=CCCC(=O)N1
Rotational constants A, B, C (GHz): 3.2607, 1.87523, 1.24023
Dipole moment mu (Debye): 3.2598
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 971.578
Zero-point vibrational energy (Hartree): 0.143622
Internal energy at 0 K (Hartree): -363.927209
Internal energy at 298.15 K (Hartree): -363.919621
Enthalpy at 298.15 K (Hartree): -363.918677
Free energy at 298.15 K (Hartree): -363.958966
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1691.5634611201
Atomization energy at 298.15 K (kcal/mol): -1701.9110845301
Atomization enthalpy at 298.15 K (kcal/mol): -1711.394628047
Atomization free energy at 298.15 K (kcal/mol): -1577.740858628