Molecule SMILES: C1C2C=CCC3CC12O3
Rotational constants A, B, C (GHz): 2.4745, 2.16273, 1.45705
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 941.7969
Zero-point vibrational energy (Hartree): 0.161275
Internal energy at 0 K (Hartree): -385.83682
Internal energy at 298.15 K (Hartree): -385.829923
Enthalpy at 298.15 K (Hartree): -385.828979
Free energy at 298.15 K (Hartree): -385.867559
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1879.5996705151
Atomization energy at 298.15 K (kcal/mol): -1892.1592631501
Atomization enthalpy at 298.15 K (kcal/mol): -1902.828171168
Atomization free energy at 298.15 K (kcal/mol): -1749.6337714891