Molecule SMILES: OC1CC2(O)CCOC12
Rotational constants A, B, C (GHz): 2.31916, 1.76635, 1.3193
Dipole moment mu (Debye): 3.3068
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1022.161
Zero-point vibrational energy (Hartree): 0.159285
Internal energy at 0 K (Hartree): -460.145924
Internal energy at 298.15 K (Hartree): -460.137581
Enthalpy at 298.15 K (Hartree): -460.136637
Free energy at 298.15 K (Hartree): -460.178687
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1800.2135069251
Atomization energy at 298.15 K (kcal/mol): -1811.8644665281
Atomization enthalpy at 298.15 K (kcal/mol): -1822.5333745461
Atomization free energy at 298.15 K (kcal/mol): -1671.005638771