Molecule SMILES: CC(=O)N1CCC=C1
Rotational constants A, B, C (GHz): 4.4006, 1.58816, 1.19282
Dipole moment mu (Debye): 3.1524
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 996.8173
Zero-point vibrational energy (Hartree): 0.142866
Internal energy at 0 K (Hartree): -363.911004
Internal energy at 298.15 K (Hartree): -363.903061
Enthalpy at 298.15 K (Hartree): -363.902116
Free energy at 298.15 K (Hartree): -363.943829
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1681.394677775
Atomization energy at 298.15 K (kcal/mol): -1691.51953549
Atomization enthalpy at 298.15 K (kcal/mol): -1701.002451498
Atomization free energy at 298.15 K (kcal/mol): -1568.242254895