Molecule SMILES: OC12CCC3(O)C1OC23
Rotational constants A, B, C (GHz): 2.85399, 1.8817, 1.31549
Dipole moment mu (Debye): 0.2751
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 946.5782
Zero-point vibrational energy (Hartree): 0.13616
Internal energy at 0 K (Hartree): -458.905525
Internal energy at 298.15 K (Hartree): -458.898377
Enthalpy at 298.15 K (Hartree): -458.897433
Free energy at 298.15 K (Hartree): -458.936506
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1649.7035907481
Atomization energy at 298.15 K (kcal/mol): -1660.327318118
Atomization enthalpy at 298.15 K (kcal/mol): -1669.810234126
Atomization free energy at 298.15 K (kcal/mol): -1532.7484633281