Molecule SMILES: CCC1(COC1)COC
Rotational constants A, B, C (GHz): 1.97713, 1.2509, 0.9048
Dipole moment mu (Debye): 2.9656
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1419.5004
Zero-point vibrational energy (Hartree): 0.204255
Internal energy at 0 K (Hartree): -425.394518
Internal energy at 298.15 K (Hartree): -425.384156
Enthalpy at 298.15 K (Hartree): -425.383211
Free energy at 298.15 K (Hartree): -425.430311
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -2092.1990922061
Atomization energy at 298.15 K (kcal/mol): -2106.1379496231
Atomization enthalpy at 298.15 K (kcal/mol): -2119.1782141521
Atomization free energy at 298.15 K (kcal/mol): -1938.40667645