Molecule SMILES: COC12C(O)C1C1CC21
Rotational constants A, B, C (GHz): 2.43661, 1.53671, 1.25885
Dipole moment mu (Debye): 0.6985
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1089.8762
Zero-point vibrational energy (Hartree): 0.157556
Internal energy at 0 K (Hartree): -422.926505
Internal energy at 298.15 K (Hartree): -422.917822
Enthalpy at 298.15 K (Hartree): -422.916878
Free energy at 298.15 K (Hartree): -422.959619
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1799.2019624171
Atomization energy at 298.15 K (kcal/mol): -1810.6401964691
Atomization enthalpy at 298.15 K (kcal/mol): -1821.309104487
Atomization free energy at 298.15 K (kcal/mol): -1670.470373594