Molecule SMILES: N=C1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 4.95914, 1.57762, 1.35218
Dipole moment mu (Debye): 3.4517
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 898.9659
Zero-point vibrational energy (Hartree): 0.119464
Internal energy at 0 K (Hartree): -399.795089
Internal energy at 298.15 K (Hartree): -399.788247
Enthalpy at 298.15 K (Hartree): -399.787303
Free energy at 298.15 K (Hartree): -399.826424
Heat capacity at 298.15 K (cal/mol K): 25.724
Atomization energy at 0 K (kcal/mol): -1472.3237391911
Atomization energy at 298.15 K (kcal/mol): -1481.3617513181
Atomization enthalpy at 298.15 K (kcal/mol): -1489.659302825
Atomization free energy at 298.15 K (kcal/mol): -1371.351266001