Molecule SMILES: OC12CC3C=CC1C23O
Rotational constants A, B, C (GHz): 2.49187, 1.77551, 1.55437
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 936.2114
Zero-point vibrational energy (Hartree): 0.136038
Internal energy at 0 K (Hartree): -421.785097
Internal energy at 298.15 K (Hartree): -421.777604
Enthalpy at 298.15 K (Hartree): -421.77666
Free energy at 298.15 K (Hartree): -421.816354
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1710.8097896591
Atomization energy at 298.15 K (kcal/mol): -1721.217653933
Atomization enthalpy at 298.15 K (kcal/mol): -1730.700569941
Atomization free energy at 298.15 K (kcal/mol): -1594.283878395