Molecule SMILES: NC(=O)CC(O)CC#N
Rotational constants A, B, C (GHz): 4.48756, 0.7358, 0.6659
Dipole moment mu (Debye): 2.5604
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1599.3099
Zero-point vibrational energy (Hartree): 0.134919
Internal energy at 0 K (Hartree): -455.192923
Internal energy at 298.15 K (Hartree): -455.183162
Enthalpy at 298.15 K (Hartree): -455.182218
Free energy at 298.15 K (Hartree): -455.228582
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1669.1733124911
Atomization energy at 298.15 K (kcal/mol): -1678.156731335
Atomization enthalpy at 298.15 K (kcal/mol): -1687.639647343
Atomization free energy at 298.15 K (kcal/mol): -1554.7934820071