Molecule SMILES: CC(C)OCC1CO1
Rotational constants A, B, C (GHz): 4.68577, 1.11117, 0.95827
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1256.8213
Zero-point vibrational energy (Hartree): 0.174647
Internal energy at 0 K (Hartree): -386.112445
Internal energy at 298.15 K (Hartree): -386.103161
Enthalpy at 298.15 K (Hartree): -386.102217
Free energy at 298.15 K (Hartree): -386.147212
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1819.386416911
Atomization energy at 298.15 K (kcal/mol): -1831.335443289
Atomization enthalpy at 298.15 K (kcal/mol): -1842.597974821
Atomization free energy at 298.15 K (kcal/mol): -1687.448257098