Molecule SMILES: ON=C1C2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.87646, 1.52605, 1.20642
Dipole moment mu (Debye): 1.9437
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1024.4423
Zero-point vibrational energy (Hartree): 0.124603
Internal energy at 0 K (Hartree): -474.941962
Internal energy at 298.15 K (Hartree): -474.934414
Enthalpy at 298.15 K (Hartree): -474.93347
Free energy at 298.15 K (Hartree): -474.973932
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1523.963964837
Atomization energy at 298.15 K (kcal/mol): -1533.4475083541
Atomization enthalpy at 298.15 K (kcal/mol): -1542.337428357
Atomization free energy at 298.15 K (kcal/mol): -1414.006817785