Molecule SMILES: CCC1(CC1O)OC
Rotational constants A, B, C (GHz): 2.33437, 1.7719, 1.33471
Dipole moment mu (Debye): 0.9909
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1045.7037
Zero-point vibrational energy (Hartree): 0.174331
Internal energy at 0 K (Hartree): -386.11246
Internal energy at 298.15 K (Hartree): -386.102907
Enthalpy at 298.15 K (Hartree): -386.101963
Free energy at 298.15 K (Hartree): -386.146413
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -1819.3958295461
Atomization energy at 298.15 K (kcal/mol): -1831.1760560031
Atomization enthalpy at 298.15 K (kcal/mol): -1842.438587535
Atomization free energy at 298.15 K (kcal/mol): -1686.9468774071