Molecule SMILES: OC12CC1C=CC(=O)C2
Rotational constants A, B, C (GHz): 2.86475, 1.4817, 1.13503
Dipole moment mu (Debye): 2.9898
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1071.8306
Zero-point vibrational energy (Hartree): 0.136239
Internal energy at 0 K (Hartree): -421.846578
Internal energy at 298.15 K (Hartree): -421.838834
Enthalpy at 298.15 K (Hartree): -421.83789
Free energy at 298.15 K (Hartree): -421.878635
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1749.3896704881
Atomization energy at 298.15 K (kcal/mol): -1759.6400300031
Atomization enthalpy at 298.15 K (kcal/mol): -1769.122946011
Atomization free energy at 298.15 K (kcal/mol): -1633.365766424