Molecule SMILES: CC1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.99522, 2.0876, 1.33068
Dipole moment mu (Debye): 2.5983
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 940.2492
Zero-point vibrational energy (Hartree): 0.154202
Internal energy at 0 K (Hartree): -347.846738
Internal energy at 298.15 K (Hartree): -347.838984
Enthalpy at 298.15 K (Hartree): -347.83804
Free energy at 298.15 K (Hartree): -347.878838
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1789.6713557251
Atomization energy at 298.15 K (kcal/mol): -1800.803992894
Atomization enthalpy at 298.15 K (kcal/mol): -1810.880532416
Atomization free energy at 298.15 K (kcal/mol): -1669.686614853