Molecule SMILES: COCC1CC1OC
Rotational constants A, B, C (GHz): 4.65195, 0.96008, 0.87733
Dipole moment mu (Debye): 0.9795
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1385.8177
Zero-point vibrational energy (Hartree): 0.174848
Internal energy at 0 K (Hartree): -386.098064
Internal energy at 298.15 K (Hartree): -386.088516
Enthalpy at 298.15 K (Hartree): -386.087572
Free energy at 298.15 K (Hartree): -386.133155
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1810.3622099821
Atomization energy at 298.15 K (kcal/mol): -1822.1455739841
Atomization enthalpy at 298.15 K (kcal/mol): -1833.408105516
Atomization free energy at 298.15 K (kcal/mol): -1678.6273630851