Molecule SMILES: OCC1(O)C2CC1CC2
Rotational constants A, B, C (GHz): 3.0078, 1.37816, 1.25454
Dipole moment mu (Debye): 2.4537
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1099.6852
Zero-point vibrational energy (Hartree): 0.184374
Internal energy at 0 K (Hartree): -424.211723
Internal energy at 298.15 K (Hartree): -424.203508
Enthalpy at 298.15 K (Hartree): -424.202564
Free energy at 298.15 K (Hartree): -424.244018
Heat capacity at 298.15 K (cal/mol K): 33.458
Atomization energy at 0 K (kcal/mol): -1977.8362044651
Atomization energy at 298.15 K (kcal/mol): -1991.345218217
Atomization enthalpy at 298.15 K (kcal/mol): -2003.200118245
Atomization free energy at 298.15 K (kcal/mol): -1835.219723999