Molecule SMILES: CC(O)C1=COC=C1C
Rotational constants A, B, C (GHz): 2.43413, 1.39772, 0.94911
Dipole moment mu (Debye): 1.7129
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1246.931
Zero-point vibrational energy (Hartree): 0.158492
Internal energy at 0 K (Hartree): -423.057488
Internal energy at 298.15 K (Hartree): -423.048268
Enthalpy at 298.15 K (Hartree): -423.047324
Free energy at 298.15 K (Hartree): -423.091671
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -1881.394973764
Atomization energy at 298.15 K (kcal/mol): -1892.496235483
Atomization enthalpy at 298.15 K (kcal/mol): -1903.165143501
Atomization free energy at 298.15 K (kcal/mol): -1753.3341920621