Molecule SMILES: OCC1(O)CC2CC2C1
Rotational constants A, B, C (GHz): 2.82651, 1.27722, 1.16576
Dipole moment mu (Debye): 2.5074
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1160.5928
Zero-point vibrational energy (Hartree): 0.183326
Internal energy at 0 K (Hartree): -424.221084
Internal energy at 298.15 K (Hartree): -424.21246
Enthalpy at 298.15 K (Hartree): -424.211516
Free energy at 298.15 K (Hartree): -424.253861
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1983.7103162141
Atomization energy at 298.15 K (kcal/mol): -1996.9626787851
Atomization enthalpy at 298.15 K (kcal/mol): -2008.817578813
Atomization free energy at 298.15 K (kcal/mol): -1841.396295086