Molecule SMILES: OC(CC(O)C#N)C#N
Rotational constants A, B, C (GHz): 2.95355, 1.00408, 0.91907
Dipole moment mu (Debye): 2.577
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.3129
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1267.5018
Zero-point vibrational energy (Hartree): 0.111578
Internal energy at 0 K (Hartree): -453.952893
Internal energy at 298.15 K (Hartree): -453.943661
Enthalpy at 298.15 K (Hartree): -453.942717
Free energy at 298.15 K (Hartree): -453.987491
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1518.8949471351
Atomization energy at 298.15 K (kcal/mol): -1526.433212752
Atomization enthalpy at 298.15 K (kcal/mol): -1534.73013675
Atomization free energy at 298.15 K (kcal/mol): -1417.220291374