Molecule SMILES: CC1(O)C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.76097, 1.44847, 1.27088
Dipole moment mu (Debye): 4.4648
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1044.0261
Zero-point vibrational energy (Hartree): 0.135197
Internal energy at 0 K (Hartree): -421.842872
Internal energy at 298.15 K (Hartree): -421.834816
Enthalpy at 298.15 K (Hartree): -421.833871
Free energy at 298.15 K (Hartree): -421.875026
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1747.0641221341
Atomization energy at 298.15 K (kcal/mol): -1757.1186988411
Atomization enthalpy at 298.15 K (kcal/mol): -1766.60098734
Atomization free energy at 298.15 K (kcal/mol): -1631.101086443