Molecule SMILES: NC(CO)(CCO)C#N
Rotational constants A, B, C (GHz): 2.58371, 0.96554, 0.84395
Dipole moment mu (Debye): 2.6399
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1420.0937
Zero-point vibrational energy (Hartree): 0.157728
Internal energy at 0 K (Hartree): -456.336308
Internal energy at 298.15 K (Hartree): -456.325688
Enthalpy at 298.15 K (Hartree): -456.324744
Free energy at 298.15 K (Hartree): -456.372058
Heat capacity at 298.15 K (cal/mol K): 37.801
Atomization energy at 0 K (kcal/mol): -1758.806070542
Atomization energy at 298.15 K (kcal/mol): -1769.027564643
Atomization enthalpy at 298.15 K (kcal/mol): -1779.696472661
Atomization free energy at 298.15 K (kcal/mol): -1631.112381605