Molecule SMILES: OC1COCC1CC=O
Rotational constants A, B, C (GHz): 3.14642, 0.99071, 0.84302
Dipole moment mu (Debye): 4.0217
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1368.8541
Zero-point vibrational energy (Hartree): 0.157833
Internal energy at 0 K (Hartree): -460.166782
Internal energy at 298.15 K (Hartree): -460.157369
Enthalpy at 298.15 K (Hartree): -460.156425
Free energy at 298.15 K (Hartree): -460.20248
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1813.3020896471
Atomization energy at 298.15 K (kcal/mol): -1824.28161462
Atomization enthalpy at 298.15 K (kcal/mol): -1834.950522638
Atomization free energy at 298.15 K (kcal/mol): -1685.935960408