Molecule SMILES: CC1C(C)C11OCC1C
Rotational constants A, B, C (GHz): 2.40459, 1.26255, 1.14278
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1272.4629
Zero-point vibrational energy (Hartree): 0.203765
Internal energy at 0 K (Hartree): -388.268234
Internal energy at 298.15 K (Hartree): -388.257921
Enthalpy at 298.15 K (Hartree): -388.256977
Free energy at 298.15 K (Hartree): -388.303612
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -2149.6305984131
Atomization energy at 298.15 K (kcal/mol): -2163.6008312801
Atomization enthalpy at 298.15 K (kcal/mol): -2176.641723318
Atomization free energy at 298.15 K (kcal/mol): -1995.833790094