Molecule SMILES: CCC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.47414, 1.16778, 1.05106
Dipole moment mu (Debye): 1.2738
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1272.6055
Zero-point vibrational energy (Hartree): 0.207932
Internal energy at 0 K (Hartree): -388.288605
Internal energy at 298.15 K (Hartree): -388.280263
Enthalpy at 298.15 K (Hartree): -388.279319
Free energy at 298.15 K (Hartree): -388.321419
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -2162.4135842521
Atomization energy at 298.15 K (kcal/mol): -2177.6206373581
Atomization enthalpy at 298.15 K (kcal/mol): -2190.661529396
Atomization free energy at 298.15 K (kcal/mol): -2007.0078428571