Molecule SMILES: OCC1CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.27646, 1.27121, 1.12853
Dipole moment mu (Debye): 2.8038
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1185.5938
Zero-point vibrational energy (Hartree): 0.157569
Internal energy at 0 K (Hartree): -460.112714
Internal energy at 298.15 K (Hartree): -460.103233
Enthalpy at 298.15 K (Hartree): -460.102288
Free energy at 298.15 K (Hartree): -460.146743
Heat capacity at 298.15 K (cal/mol K): 35.451
Atomization energy at 0 K (kcal/mol): -1779.3739330351
Atomization energy at 298.15 K (kcal/mol): -1790.3107873961
Atomization enthalpy at 298.15 K (kcal/mol): -1800.979067905
Atomization free energy at 298.15 K (kcal/mol): -1650.9604912751