Molecule SMILES: CC1C2CC1OCCC2
Rotational constants A, B, C (GHz): 2.51647, 1.53445, 1.26855
Dipole moment mu (Debye): 1.3036
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1134.0207
Zero-point vibrational energy (Hartree): 0.208441
Internal energy at 0 K (Hartree): -388.287562
Internal energy at 298.15 K (Hartree): -388.279438
Enthalpy at 298.15 K (Hartree): -388.278493
Free energy at 298.15 K (Hartree): -388.319528
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -2161.759092365
Atomization energy at 298.15 K (kcal/mol): -2177.1029424331
Atomization enthalpy at 298.15 K (kcal/mol): -2190.143206962
Atomization free energy at 298.15 K (kcal/mol): -2005.821223338