Molecule SMILES: NC(=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.6557, 2.16361, 1.36857
Dipole moment mu (Debye): 2.6404
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 886.949
Zero-point vibrational energy (Hartree): 0.118488
Internal energy at 0 K (Hartree): -436.940248
Internal energy at 298.15 K (Hartree): -436.932282
Enthalpy at 298.15 K (Hartree): -436.931338
Free energy at 298.15 K (Hartree): -436.972746
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1426.736465359
Atomization energy at 298.15 K (kcal/mol): -1435.068529861
Atomization enthalpy at 298.15 K (kcal/mol): -1443.366081368
Atomization free energy at 298.15 K (kcal/mol): -1326.237761464