Molecule SMILES: CC1=CC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.87049, 1.62218, 1.1367
Dipole moment mu (Debye): 4.4458
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1069.8465
Zero-point vibrational energy (Hartree): 0.13654
Internal energy at 0 K (Hartree): -421.863106
Internal energy at 298.15 K (Hartree): -421.855342
Enthalpy at 298.15 K (Hartree): -421.854398
Free energy at 298.15 K (Hartree): -421.895373
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1759.7611392401
Atomization energy at 298.15 K (kcal/mol): -1769.9989485751
Atomization enthalpy at 298.15 K (kcal/mol): -1779.481864583
Atomization free energy at 298.15 K (kcal/mol): -1643.8690120661