Molecule SMILES: OC1C2C3(O)CC1C23O
Rotational constants A, B, C (GHz): 2.55219, 1.57525, 1.30466
Dipole moment mu (Debye): 2.5433
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1014.6044
Zero-point vibrational energy (Hartree): 0.134802
Internal energy at 0 K (Hartree): -458.891467
Internal energy at 298.15 K (Hartree): -458.883279
Enthalpy at 298.15 K (Hartree): -458.882334
Free energy at 298.15 K (Hartree): -458.923552
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1640.8820692261
Atomization energy at 298.15 K (kcal/mol): -1650.853187236
Atomization enthalpy at 298.15 K (kcal/mol): -1660.335475735
Atomization free energy at 298.15 K (kcal/mol): -1524.619711742