Molecule SMILES: CCC1CN1C(=O)C#N
Rotational constants A, B, C (GHz): 3.09839, 1.11172, 0.89634
Dipole moment mu (Debye): 4.9406
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1297.4207
Zero-point vibrational energy (Hartree): 0.134804
Internal energy at 0 K (Hartree): -418.014934
Internal energy at 298.15 K (Hartree): -418.005697
Enthalpy at 298.15 K (Hartree): -418.004753
Free energy at 298.15 K (Hartree): -418.049503
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1694.159465853
Atomization energy at 298.15 K (kcal/mol): -1703.4723269221
Atomization enthalpy at 298.15 K (kcal/mol): -1712.95524293
Atomization free energy at 298.15 K (kcal/mol): -1579.3516742311