Molecule SMILES: CC1C2CC1(C)OCC2
Rotational constants A, B, C (GHz): 2.33477, 1.74746, 1.28326
Dipole moment mu (Debye): 1.2369
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1110.9062
Zero-point vibrational energy (Hartree): 0.206844
Internal energy at 0 K (Hartree): -388.291519
Internal energy at 298.15 K (Hartree): -388.282925
Enthalpy at 298.15 K (Hartree): -388.28198
Free energy at 298.15 K (Hartree): -388.323815
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -2164.2421454781
Atomization energy at 298.15 K (kcal/mol): -2179.2910663161
Atomization enthalpy at 298.15 K (kcal/mol): -2192.331330845
Atomization free energy at 298.15 K (kcal/mol): -2008.5113544211