Molecule SMILES: OC1CC2C3OC3C2C1
Rotational constants A, B, C (GHz): 3.55055, 1.29284, 1.21003
Dipole moment mu (Debye): 2.7634
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1080.9524
Zero-point vibrational energy (Hartree): 0.160739
Internal energy at 0 K (Hartree): -422.991482
Internal energy at 298.15 K (Hartree): -422.984066
Enthalpy at 298.15 K (Hartree): -422.983121
Free energy at 298.15 K (Hartree): -423.023241
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1839.9756147101
Atomization energy at 298.15 K (kcal/mol): -1852.208902665
Atomization enthalpy at 298.15 K (kcal/mol): -1862.877183174
Atomization free energy at 298.15 K (kcal/mol): -1710.3937511921