Molecule SMILES: ON=C1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.25403, 1.32958, 1.19235
Dipole moment mu (Debye): 1.9294
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 989.1718
Zero-point vibrational energy (Hartree): 0.117394
Internal energy at 0 K (Hartree): -399.718609
Internal energy at 298.15 K (Hartree): -399.711022
Enthalpy at 298.15 K (Hartree): -399.710077
Free energy at 298.15 K (Hartree): -399.75023
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1424.331850871
Atomization energy at 298.15 K (kcal/mol): -1432.9023687931
Atomization enthalpy at 298.15 K (kcal/mol): -1441.199292791
Atomization free energy at 298.15 K (kcal/mol): -1323.538845255