Molecule SMILES: C1OC2CC1CCCC2
Rotational constants A, B, C (GHz): 2.17649, 1.89281, 1.39966
Dipole moment mu (Debye): 1.5267
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1058.2363
Zero-point vibrational energy (Hartree): 0.21052
Internal energy at 0 K (Hartree): -388.317442
Internal energy at 298.15 K (Hartree): -388.309729
Enthalpy at 298.15 K (Hartree): -388.308785
Free energy at 298.15 K (Hartree): -388.349633
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -2180.5090612851
Atomization energy at 298.15 K (kcal/mol): -2196.110817552
Atomization enthalpy at 298.15 K (kcal/mol): -2209.15170959
Atomization free energy at 298.15 K (kcal/mol): -2024.712381783