Molecule SMILES: OCC1(O)C2CC2C1O
Rotational constants A, B, C (GHz): 2.41659, 1.54308, 1.29733
Dipole moment mu (Debye): 2.5026
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1057.6595
Zero-point vibrational energy (Hartree): 0.15866
Internal energy at 0 K (Hartree): -460.120692
Internal energy at 298.15 K (Hartree): -460.111967
Enthalpy at 298.15 K (Hartree): -460.111023
Free energy at 298.15 K (Hartree): -460.153449
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1784.3801998371
Atomization energy at 298.15 K (kcal/mol): -1795.791451002
Atomization enthalpy at 298.15 K (kcal/mol): -1806.46035902
Atomization free energy at 298.15 K (kcal/mol): -1655.1685666291