Molecule SMILES: COC1C(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.15622, 1.43234, 1.07461
Dipole moment mu (Debye): 2.1219
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1198.9364
Zero-point vibrational energy (Hartree): 0.155322
Internal energy at 0 K (Hartree): -460.156619
Internal energy at 298.15 K (Hartree): -460.146705
Enthalpy at 298.15 K (Hartree): -460.145761
Free energy at 298.15 K (Hartree): -460.191294
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -1806.9247156801
Atomization energy at 298.15 K (kcal/mol): -1817.589858644
Atomization enthalpy at 298.15 K (kcal/mol): -1828.258766662
Atomization free energy at 298.15 K (kcal/mol): -1678.916644734