Molecule SMILES: CC1=CCC(=O)NCC1
Rotational constants A, B, C (GHz): 2.82452, 1.24669, 0.9818
Dipole moment mu (Debye): 3.9438
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1258.9287
Zero-point vibrational energy (Hartree): 0.17248
Internal energy at 0 K (Hartree): -403.201233
Internal energy at 298.15 K (Hartree): -403.192492
Enthalpy at 298.15 K (Hartree): -403.191547
Free energy at 298.15 K (Hartree): -403.234671
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1959.3253164741
Atomization energy at 298.15 K (kcal/mol): -1971.6157077481
Atomization enthalpy at 298.15 K (kcal/mol): -1982.876984262
Atomization free energy at 298.15 K (kcal/mol): -1824.0594764341