Molecule SMILES: CC(C)CCOC
Rotational constants A, B, C (GHz): 6.41007, 1.04951, 0.95047
Dipole moment mu (Debye): 1.0262
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1286.4754
Zero-point vibrational energy (Hartree): 0.19265
Internal energy at 0 K (Hartree): -312.119017
Internal energy at 298.15 K (Hartree): -312.109494
Enthalpy at 298.15 K (Hartree): -312.10855
Free energy at 298.15 K (Hartree): -312.153443
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -1863.691689856
Atomization energy at 298.15 K (kcal/mol): -1876.379294327
Atomization enthalpy at 298.15 K (kcal/mol): -1888.235449373
Atomization free energy at 298.15 K (kcal/mol): -1727.551729779