Molecule SMILES: CCC1OC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.16812, 1.21361, 1.00909
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1396.0028
Zero-point vibrational energy (Hartree): 0.226302
Internal energy at 0 K (Hartree): -389.496668
Internal energy at 298.15 K (Hartree): -389.485692
Enthalpy at 298.15 K (Hartree): -389.484748
Free energy at 298.15 K (Hartree): -389.532545
Heat capacity at 298.15 K (cal/mol K): 40.825
Atomization energy at 0 K (kcal/mol): -2292.6323694051
Atomization energy at 298.15 K (kcal/mol): -2307.963669293
Atomization enthalpy at 298.15 K (kcal/mol): -2322.190553341
Atomization free energy at 298.15 K (kcal/mol): -2125.777726305