Molecule SMILES: OC1C2C3(O)CC3C12O
Rotational constants A, B, C (GHz): 2.40699, 1.56037, 1.25552
Dipole moment mu (Debye): 2.2693
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1043.0248
Zero-point vibrational energy (Hartree): 0.133363
Internal energy at 0 K (Hartree): -458.864966
Internal energy at 298.15 K (Hartree): -458.856481
Enthalpy at 298.15 K (Hartree): -458.855537
Free energy at 298.15 K (Hartree): -458.897276
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1624.2524532171
Atomization energy at 298.15 K (kcal/mol): -1634.037201054
Atomization enthalpy at 298.15 K (kcal/mol): -1643.520117062
Atomization free energy at 298.15 K (kcal/mol): -1508.131285258