Molecule SMILES: CC1(O)CC11OCC1O
Rotational constants A, B, C (GHz): 2.41256, 1.54345, 1.21473
Dipole moment mu (Debye): 2.6179
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1097.261
Zero-point vibrational energy (Hartree): 0.15657
Internal energy at 0 K (Hartree): -460.121054
Internal energy at 298.15 K (Hartree): -460.111714
Enthalpy at 298.15 K (Hartree): -460.11077
Free energy at 298.15 K (Hartree): -460.154961
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1784.6073580951
Atomization energy at 298.15 K (kcal/mol): -1795.632691225
Atomization enthalpy at 298.15 K (kcal/mol): -1806.301599243
Atomization free energy at 298.15 K (kcal/mol): -1656.117360237