Molecule SMILES: C1C(CC1=O)O
Rotational constants A, B, C (GHz): 9.88123, 2.46668, 2.12799
Dipole moment mu (Debye): 3.0457
Isotropic polarizability alpha (Bohr^3): 46.78
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 568.1088
Zero-point vibrational energy (Hartree): 0.095023
Internal energy at 0 K (Hartree): -306.369631
Internal energy at 298.15 K (Hartree): -306.363717
Enthalpy at 298.15 K (Hartree): -306.362773
Free energy at 298.15 K (Hartree): -306.399081
Heat capacity at 298.15 K (cal/mol K): 21.395
Atomization energy at 0 K (kcal/mol): -1161.9879082231
Atomization energy at 298.15 K (kcal/mol): -1168.941962961
Atomization enthalpy at 298.15 K (kcal/mol): -1175.461781471
Atomization free energy at 298.15 K (kcal/mol): -1085.080405183