Molecule SMILES: CC1C2CC1(C)CC2O
Rotational constants A, B, C (GHz): 2.37774, 1.49855, 1.22578
Dipole moment mu (Debye): 1.2688
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1162.6703
Zero-point vibrational energy (Hartree): 0.206196
Internal energy at 0 K (Hartree): -388.289534
Internal energy at 298.15 K (Hartree): -388.280507
Enthalpy at 298.15 K (Hartree): -388.279563
Free energy at 298.15 K (Hartree): -388.322341
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -2162.9965401131
Atomization energy at 298.15 K (kcal/mol): -2177.7737495541
Atomization enthalpy at 298.15 K (kcal/mol): -2190.814641592
Atomization free energy at 298.15 K (kcal/mol): -2007.5864061551