Molecule SMILES: CC1=CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.8289, 1.46705, 1.14891
Dipole moment mu (Debye): 3.9593
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1025.0809
Zero-point vibrational energy (Hartree): 0.143385
Internal energy at 0 K (Hartree): -363.919572
Internal energy at 298.15 K (Hartree): -363.911752
Enthalpy at 298.15 K (Hartree): -363.910808
Free energy at 298.15 K (Hartree): -363.952127
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1686.7711748871
Atomization energy at 298.15 K (kcal/mol): -1696.973216209
Atomization enthalpy at 298.15 K (kcal/mol): -1706.456759726
Atomization free energy at 298.15 K (kcal/mol): -1573.4493245771