Molecule SMILES: OC1C2C3C2C1(O)C3O
Rotational constants A, B, C (GHz): 2.43231, 1.74324, 1.46181
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 955.2357
Zero-point vibrational energy (Hartree): 0.135635
Internal energy at 0 K (Hartree): -458.903685
Internal energy at 298.15 K (Hartree): -458.89592
Enthalpy at 298.15 K (Hartree): -458.894976
Free energy at 298.15 K (Hartree): -458.935349
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1648.5489741881
Atomization energy at 298.15 K (kcal/mol): -1658.7855285051
Atomization enthalpy at 298.15 K (kcal/mol): -1668.268444513
Atomization free energy at 298.15 K (kcal/mol): -1532.0224354151