Molecule SMILES: CCC1(O)COCC1O
Rotational constants A, B, C (GHz): 2.41778, 1.39251, 1.14687
Dipole moment mu (Debye): 1.7286
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1177.9587
Zero-point vibrational energy (Hartree): 0.181478
Internal energy at 0 K (Hartree): -461.362875
Internal energy at 298.15 K (Hartree): -461.353203
Enthalpy at 298.15 K (Hartree): -461.352259
Free energy at 298.15 K (Hartree): -461.397107
Heat capacity at 298.15 K (cal/mol K): 36.488
Atomization energy at 0 K (kcal/mol): -1936.0095920701
Atomization energy at 298.15 K (kcal/mol): -1948.6036977001
Atomization enthalpy at 298.15 K (kcal/mol): -1960.4585977281
Atomization free energy at 298.15 K (kcal/mol): -1794.3525728651