Molecule SMILES: CNC(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 2.46017, 1.16187, 0.90639
Dipole moment mu (Debye): 3.2433
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1289.3255
Zero-point vibrational energy (Hartree): 0.134016
Internal energy at 0 K (Hartree): -455.147806
Internal energy at 298.15 K (Hartree): -455.138011
Enthalpy at 298.15 K (Hartree): -455.137067
Free energy at 298.15 K (Hartree): -455.182929
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -1640.861988938
Atomization energy at 298.15 K (kcal/mol): -1649.824072476
Atomization enthalpy at 298.15 K (kcal/mol): -1659.306988484
Atomization free energy at 298.15 K (kcal/mol): -1526.14581363