Molecule SMILES: CCC1CC1(C)COC
Rotational constants A, B, C (GHz): 3.9989, 0.7154, 0.67579
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 91.28
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1828.0931
Zero-point vibrational energy (Hartree): 0.226356
Internal energy at 0 K (Hartree): -389.477404
Internal energy at 298.15 K (Hartree): -389.466074
Enthalpy at 298.15 K (Hartree): -389.46513
Free energy at 298.15 K (Hartree): -389.514244
Heat capacity at 298.15 K (cal/mol K): 40.753
Atomization energy at 0 K (kcal/mol): -2280.544036029
Atomization energy at 298.15 K (kcal/mol): -2295.6531977311
Atomization enthalpy at 298.15 K (kcal/mol): -2309.880081779
Atomization free energy at 298.15 K (kcal/mol): -2114.2936840961