Molecule SMILES: OC1C=CC2C3CC12O3
Rotational constants A, B, C (GHz): 2.83257, 1.82865, 1.3888
Dipole moment mu (Debye): 2.8047
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 941.253
Zero-point vibrational energy (Hartree): 0.136165
Internal energy at 0 K (Hartree): -421.71833
Internal energy at 298.15 K (Hartree): -421.711275
Enthalpy at 298.15 K (Hartree): -421.710331
Free energy at 298.15 K (Hartree): -421.749428
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1668.9128962561
Atomization energy at 298.15 K (kcal/mol): -1679.595609472
Atomization enthalpy at 298.15 K (kcal/mol): -1689.07852548
Atomization free energy at 298.15 K (kcal/mol): -1552.2872110611