Molecule SMILES: COCC1OCC(C)=C1
Rotational constants A, B, C (GHz): 3.59571, 0.85085, 0.73361
Dipole moment mu (Debye): 1.4013
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1617.0733
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -424.223535
Internal energy at 298.15 K (Hartree): -424.21364
Enthalpy at 298.15 K (Hartree): -424.212696
Free energy at 298.15 K (Hartree): -424.259108
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1985.2483407731
Atomization energy at 298.15 K (kcal/mol): -1997.703139405
Atomization enthalpy at 298.15 K (kcal/mol): -2009.558039433
Atomization free energy at 298.15 K (kcal/mol): -1844.688834809