Molecule SMILES: CN(C=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.03087, 1.23812, 1.12593
Dipole moment mu (Debye): 5.9896
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1205.3697
Zero-point vibrational energy (Hartree): 0.133815
Internal energy at 0 K (Hartree): -455.162072
Internal energy at 298.15 K (Hartree): -455.151847
Enthalpy at 298.15 K (Hartree): -455.150902
Free energy at 298.15 K (Hartree): -455.19799
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1649.8140323321
Atomization energy at 298.15 K (kcal/mol): -1658.506287
Atomization enthalpy at 298.15 K (kcal/mol): -1667.988575499
Atomization free energy at 298.15 K (kcal/mol): -1535.596726679