Molecule SMILES: CC1(O)CCOCC1O
Rotational constants A, B, C (GHz): 2.20899, 1.62259, 1.33446
Dipole moment mu (Debye): 2.1952
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1078.3802
Zero-point vibrational energy (Hartree): 0.182471
Internal energy at 0 K (Hartree): -461.372167
Internal energy at 298.15 K (Hartree): -461.363118
Enthalpy at 298.15 K (Hartree): -461.362173
Free energy at 298.15 K (Hartree): -461.404978
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -1941.8404056981
Atomization energy at 298.15 K (kcal/mol): -1954.825449435
Atomization enthalpy at 298.15 K (kcal/mol): -1966.679721954
Atomization free energy at 298.15 K (kcal/mol): -1799.2916962041