Molecule SMILES: COC(C1CC1)C2CC2
Rotational constants A, B, C (GHz): 2.27121, 1.25563, 0.90375
Dipole moment mu (Debye): 1.1898
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1386.7051
Zero-point vibrational energy (Hartree): 0.204894
Internal energy at 0 K (Hartree): -388.251601
Internal energy at 298.15 K (Hartree): -388.241776
Enthalpy at 298.15 K (Hartree): -388.240832
Free energy at 298.15 K (Hartree): -388.286651
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -2139.193241216
Atomization energy at 298.15 K (kcal/mol): -2153.469698475
Atomization enthalpy at 298.15 K (kcal/mol): -2166.510590513
Atomization free energy at 298.15 K (kcal/mol): -1985.1906099451