Molecule SMILES: OCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.15653, 1.10573, 1.08106
Dipole moment mu (Debye): 1.29
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1169.1415
Zero-point vibrational energy (Hartree): 0.177751
Internal energy at 0 K (Hartree): -348.951645
Internal energy at 298.15 K (Hartree): -348.943651
Enthalpy at 298.15 K (Hartree): -348.942707
Free energy at 298.15 K (Hartree): -348.984488
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1855.158822474
Atomization energy at 298.15 K (kcal/mol): -1867.9179629711
Atomization enthalpy at 298.15 K (kcal/mol): -1879.180494503
Atomization free energy at 298.15 K (kcal/mol): -1722.269359017