Molecule SMILES: CC1(CCO)CC2CC12
Rotational constants A, B, C (GHz): 3.46433, 0.93229, 0.86505
Dipole moment mu (Debye): 1.1459
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1446.9378
Zero-point vibrational energy (Hartree): 0.205119
Internal energy at 0 K (Hartree): -388.257216
Internal energy at 298.15 K (Hartree): -388.247626
Enthalpy at 298.15 K (Hartree): -388.246682
Free energy at 298.15 K (Hartree): -388.291404
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -2142.7167042511
Atomization energy at 298.15 K (kcal/mol): -2157.1406261251
Atomization enthalpy at 298.15 K (kcal/mol): -2170.181518163
Atomization free energy at 298.15 K (kcal/mol): -1988.173160222