Molecule SMILES: ON=C1CC2(CO2)C1O
Rotational constants A, B, C (GHz): 3.21864, 1.16071, 0.94591
Dipole moment mu (Debye): 2.2425
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1213.5186
Zero-point vibrational energy (Hartree): 0.121852
Internal energy at 0 K (Hartree): -474.932084
Internal energy at 298.15 K (Hartree): -474.923458
Enthalpy at 298.15 K (Hartree): -474.922514
Free energy at 298.15 K (Hartree): -474.965574
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1517.765430935
Atomization energy at 298.15 K (kcal/mol): -1526.57251975
Atomization enthalpy at 298.15 K (kcal/mol): -1535.462439753
Atomization free energy at 298.15 K (kcal/mol): -1408.762097563