Molecule SMILES: CC(C)OC1OCC=C1
Rotational constants A, B, C (GHz): 3.64276, 1.012, 0.85616
Dipole moment mu (Debye): 0.8902
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1416.1224
Zero-point vibrational energy (Hartree): 0.181117
Internal energy at 0 K (Hartree): -424.234814
Internal energy at 298.15 K (Hartree): -424.225366
Enthalpy at 298.15 K (Hartree): -424.224422
Free energy at 298.15 K (Hartree): -424.269831
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1992.326014784
Atomization energy at 298.15 K (kcal/mol): -2005.061309939
Atomization enthalpy at 298.15 K (kcal/mol): -2016.916209967
Atomization free energy at 298.15 K (kcal/mol): -1851.417613816