Molecule SMILES: ON=C1CC2CC1O2
Rotational constants A, B, C (GHz): 5.03707, 1.56438, 1.45293
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 870.8229
Zero-point vibrational energy (Hartree): 0.119793
Internal energy at 0 K (Hartree): -399.729389
Internal energy at 298.15 K (Hartree): -399.722913
Enthalpy at 298.15 K (Hartree): -399.721969
Free energy at 298.15 K (Hartree): -399.759952
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1431.0963978911
Atomization energy at 298.15 K (kcal/mol): -1440.3640783121
Atomization enthalpy at 298.15 K (kcal/mol): -1448.661629819
Atomization free energy at 298.15 K (kcal/mol): -1329.639487753