Molecule SMILES: NC(=O)C1(CCO1)C#N
Rotational constants A, B, C (GHz): 1.95496, 1.76488, 1.24738
Dipole moment mu (Debye): 5.5552
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1041.5675
Zero-point vibrational energy (Hartree): 0.112175
Internal energy at 0 K (Hartree): -453.965249
Internal energy at 298.15 K (Hartree): -453.956516
Enthalpy at 298.15 K (Hartree): -453.955572
Free energy at 298.15 K (Hartree): -453.999503
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1526.648448339
Atomization energy at 298.15 K (kcal/mol): -1534.499840947
Atomization enthalpy at 298.15 K (kcal/mol): -1542.796764945
Atomization free energy at 298.15 K (kcal/mol): -1424.757929482