Molecule SMILES: CCC1CC=CC1OC
Rotational constants A, B, C (GHz): 2.25183, 1.28616, 0.89425
Dipole moment mu (Debye): 0.8531
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1399.4838
Zero-point vibrational energy (Hartree): 0.205342
Internal energy at 0 K (Hartree): -388.296278
Internal energy at 298.15 K (Hartree): -388.286404
Enthalpy at 298.15 K (Hartree): -388.28546
Free energy at 298.15 K (Hartree): -388.33143
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -2167.228460809
Atomization energy at 298.15 K (kcal/mol): -2181.4741701271
Atomization enthalpy at 298.15 K (kcal/mol): -2194.515062165
Atomization free energy at 298.15 K (kcal/mol): -2013.2898354561