Molecule SMILES: COCC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.57932, 1.02422, 0.94505
Dipole moment mu (Debye): 2.5011
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1292.4993
Zero-point vibrational energy (Hartree): 0.15849
Internal energy at 0 K (Hartree): -422.939278
Internal energy at 298.15 K (Hartree): -422.93104
Enthalpy at 298.15 K (Hartree): -422.930096
Free energy at 298.15 K (Hartree): -422.972718
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1807.2171348741
Atomization energy at 298.15 K (kcal/mol): -1818.934610431
Atomization enthalpy at 298.15 K (kcal/mol): -1829.603518449
Atomization free energy at 298.15 K (kcal/mol): -1678.6901139851