Molecule SMILES: CC1CC(=O)CC(C)=C1
Rotational constants A, B, C (GHz): 1.76332, 1.66582, 0.90914
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1329.6911
Zero-point vibrational energy (Hartree): 0.18193
Internal energy at 0 K (Hartree): -387.140993
Internal energy at 298.15 K (Hartree): -387.131748
Enthalpy at 298.15 K (Hartree): -387.130804
Free energy at 298.15 K (Hartree): -387.175004
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -2070.128345658
Atomization energy at 298.15 K (kcal/mol): -2082.9916526491
Atomization enthalpy at 298.15 K (kcal/mol): -2094.846552677
Atomization free energy at 298.15 K (kcal/mol): -1928.844694308