Molecule SMILES: CCC(CC)C1COC1
Rotational constants A, B, C (GHz): 2.00015, 1.14222, 0.77945
Dipole moment mu (Debye): 2.0497
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1559.0651
Zero-point vibrational energy (Hartree): 0.228119
Internal energy at 0 K (Hartree): -389.476129
Internal energy at 298.15 K (Hartree): -389.465496
Enthalpy at 298.15 K (Hartree): -389.464552
Free energy at 298.15 K (Hartree): -389.512409
Heat capacity at 298.15 K (cal/mol K): 38.656
Atomization energy at 0 K (kcal/mol): -2279.7439620541
Atomization energy at 298.15 K (kcal/mol): -2295.2904975291
Atomization enthalpy at 298.15 K (kcal/mol): -2309.517381577
Atomization free energy at 298.15 K (kcal/mol): -2113.1422050811