Molecule SMILES: C1CN1C(CO)CO
Rotational constants A, B, C (GHz): 2.71479, 1.73106, 1.45809
Dipole moment mu (Debye): 1.8869
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 962.5183
Zero-point vibrational energy (Hartree): 0.16579
Internal energy at 0 K (Hartree): -402.150283
Internal energy at 298.15 K (Hartree): -402.141841
Enthalpy at 298.15 K (Hartree): -402.140897
Free energy at 298.15 K (Hartree): -402.183249
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1694.5259311091
Atomization energy at 298.15 K (kcal/mol): -1706.114139812
Atomization enthalpy at 298.15 K (kcal/mol): -1716.783675339
Atomization free energy at 298.15 K (kcal/mol): -1567.835001554