Molecule SMILES: COCC1(O)COC1C
Rotational constants A, B, C (GHz): 2.65599, 1.03634, 0.97271
Dipole moment mu (Debye): 2.9221
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1367.005
Zero-point vibrational energy (Hartree): 0.18001
Internal energy at 0 K (Hartree): -461.332993
Internal energy at 298.15 K (Hartree): -461.322858
Enthalpy at 298.15 K (Hartree): -461.321914
Free energy at 298.15 K (Hartree): -461.368282
Heat capacity at 298.15 K (cal/mol K): 36.66
Atomization energy at 0 K (kcal/mol): -1917.2583681321
Atomization energy at 298.15 K (kcal/mol): -1929.561937095
Atomization enthalpy at 298.15 K (kcal/mol): -1941.4168371231
Atomization free energy at 298.15 K (kcal/mol): -1776.2646259401