Molecule SMILES: CCC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.43078, 1.20273, 1.04697
Dipole moment mu (Debye): 3.722
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1137.3805
Zero-point vibrational energy (Hartree): 0.154094
Internal energy at 0 K (Hartree): -347.84875
Internal energy at 298.15 K (Hartree): -347.840807
Enthalpy at 298.15 K (Hartree): -347.839863
Free energy at 298.15 K (Hartree): -347.881664
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1790.933903833
Atomization energy at 298.15 K (kcal/mol): -1801.9479418011
Atomization enthalpy at 298.15 K (kcal/mol): -1812.024481323
Atomization free energy at 298.15 K (kcal/mol): -1671.4599552871