Molecule SMILES: CCC1OCC2CCC12
Rotational constants A, B, C (GHz): 3.12129, 1.22771, 1.01872
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1283.5009
Zero-point vibrational energy (Hartree): 0.207541
Internal energy at 0 K (Hartree): -388.29553
Internal energy at 298.15 K (Hartree): -388.286774
Enthalpy at 298.15 K (Hartree): -388.28583
Free energy at 298.15 K (Hartree): -388.329399
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -2166.759084077
Atomization energy at 298.15 K (kcal/mol): -2181.706348457
Atomization enthalpy at 298.15 K (kcal/mol): -2194.747240495
Atomization free energy at 298.15 K (kcal/mol): -2012.015364677