Molecule SMILES: OC1C2C3C1=CCC23O
Rotational constants A, B, C (GHz): 3.23843, 1.54603, 1.20101
Dipole moment mu (Debye): 2.2425
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1017.7866
Zero-point vibrational energy (Hartree): 0.135182
Internal energy at 0 K (Hartree): -421.715302
Internal energy at 298.15 K (Hartree): -421.707844
Enthalpy at 298.15 K (Hartree): -421.7069
Free energy at 298.15 K (Hartree): -421.746603
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1667.0127990041
Atomization energy at 298.15 K (kcal/mol): -1677.4426260931
Atomization enthalpy at 298.15 K (kcal/mol): -1686.925542101
Atomization free energy at 298.15 K (kcal/mol): -1550.514498136