Molecule SMILES: COC(=O)CC1(C)CO1
Rotational constants A, B, C (GHz): 3.41667, 0.96686, 0.85957
Dipole moment mu (Debye): 2.1753
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1409.2649
Zero-point vibrational energy (Hartree): 0.156449
Internal energy at 0 K (Hartree): -460.179158
Internal energy at 298.15 K (Hartree): -460.169193
Enthalpy at 298.15 K (Hartree): -460.168249
Free energy at 298.15 K (Hartree): -460.215613
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -1821.068141031
Atomization energy at 298.15 K (kcal/mol): -1831.701281036
Atomization enthalpy at 298.15 K (kcal/mol): -1842.370189054
Atomization free energy at 298.15 K (kcal/mol): -1694.177036105