Molecule SMILES: CCC1(OC)OCC=C1
Rotational constants A, B, C (GHz): 2.20645, 1.53268, 1.22666
Dipole moment mu (Debye): 2.1377
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1158.9512
Zero-point vibrational energy (Hartree): 0.180853
Internal energy at 0 K (Hartree): -424.232415
Internal energy at 298.15 K (Hartree): -424.222802
Enthalpy at 298.15 K (Hartree): -424.221858
Free energy at 298.15 K (Hartree): -424.266812
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -1990.8206206931
Atomization energy at 298.15 K (kcal/mol): -2003.452376863
Atomization enthalpy at 298.15 K (kcal/mol): -2015.307276891
Atomization free energy at 298.15 K (kcal/mol): -1849.523164145