Molecule SMILES: CC1CCC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.295, 1.00071, 0.91613
Dipole moment mu (Debye): 3.0637
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1368.5381
Zero-point vibrational energy (Hartree): 0.182822
Internal energy at 0 K (Hartree): -387.122744
Internal energy at 298.15 K (Hartree): -387.113734
Enthalpy at 298.15 K (Hartree): -387.11279
Free energy at 298.15 K (Hartree): -387.156989
Heat capacity at 298.15 K (cal/mol K): 33.888
Atomization energy at 0 K (kcal/mol): -2058.6769339171
Atomization energy at 298.15 K (kcal/mol): -2071.6877055231
Atomization enthalpy at 298.15 K (kcal/mol): -2083.542605551
Atomization free energy at 298.15 K (kcal/mol): -1917.5401196731