Molecule SMILES: ON=C1CCOC2CC12
Rotational constants A, B, C (GHz): 3.08845, 1.31754, 1.00832
Dipole moment mu (Debye): 0.5305
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1165.4664
Zero-point vibrational energy (Hartree): 0.148473
Internal energy at 0 K (Hartree): -439.033551
Internal energy at 298.15 K (Hartree): -439.025634
Enthalpy at 298.15 K (Hartree): -439.02469
Free energy at 298.15 K (Hartree): -439.066082
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1717.770119487
Atomization energy at 298.15 K (kcal/mol): -1728.7998451801
Atomization enthalpy at 298.15 K (kcal/mol): -1738.875757193
Atomization free energy at 298.15 K (kcal/mol): -1595.050066884