Molecule SMILES: CC(O)C1C=CC2CC12
Rotational constants A, B, C (GHz): 3.02786, 1.28081, 1.0079
Dipole moment mu (Debye): 1.2987
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1232.8272
Zero-point vibrational energy (Hartree): 0.182813
Internal energy at 0 K (Hartree): -387.085375
Internal energy at 298.15 K (Hartree): -387.076659
Enthalpy at 298.15 K (Hartree): -387.075714
Free energy at 298.15 K (Hartree): -387.118636
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -2035.227550096
Atomization energy at 298.15 K (kcal/mol): -2048.422809348
Atomization enthalpy at 298.15 K (kcal/mol): -2060.277081867
Atomization free energy at 298.15 K (kcal/mol): -1893.473266996