Molecule SMILES: O=C1CC2C=CCC2O1
Rotational constants A, B, C (GHz): 3.35111, 1.45332, 1.23768
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1026.6718
Zero-point vibrational energy (Hartree): 0.138617
Internal energy at 0 K (Hartree): -421.892366
Internal energy at 298.15 K (Hartree): -421.885433
Enthalpy at 298.15 K (Hartree): -421.884489
Free energy at 298.15 K (Hartree): -421.924071
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1778.1220525801
Atomization energy at 298.15 K (kcal/mol): -1788.8813218941
Atomization enthalpy at 298.15 K (kcal/mol): -1798.364237902
Atomization free energy at 298.15 K (kcal/mol): -1661.8772653481