Molecule SMILES: NC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 4.27054, 1.32725, 1.1565
Dipole moment mu (Debye): 1.37
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1022.4638
Zero-point vibrational energy (Hartree): 0.131318
Internal energy at 0 K (Hartree): -379.903646
Internal energy at 298.15 K (Hartree): -379.895654
Enthalpy at 298.15 K (Hartree): -379.89471
Free energy at 298.15 K (Hartree): -379.936181
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1528.173295209
Atomization energy at 298.15 K (kcal/mol): -1537.37822473
Atomization enthalpy at 298.15 K (kcal/mol): -1546.268772242
Atomization free energy at 298.15 K (kcal/mol): -1421.216268686