Molecule SMILES: COCC1OC1(C)C
Rotational constants A, B, C (GHz): 4.95691, 0.98243, 0.91573
Dipole moment mu (Debye): 2.462
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1352.6093
Zero-point vibrational energy (Hartree): 0.17361
Internal energy at 0 K (Hartree): -386.117509
Internal energy at 298.15 K (Hartree): -386.107739
Enthalpy at 298.15 K (Hartree): -386.106795
Free energy at 298.15 K (Hartree): -386.152272
Heat capacity at 298.15 K (cal/mol K): 34.438
Atomization energy at 0 K (kcal/mol): -1822.564122487
Atomization energy at 298.15 K (kcal/mol): -1834.208179491
Atomization enthalpy at 298.15 K (kcal/mol): -1845.470711023
Atomization free energy at 298.15 K (kcal/mol): -1690.623452638