Molecule SMILES: O=CC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.70929, 1.78009, 1.21667
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 960.4533
Zero-point vibrational energy (Hartree): 0.106321
Internal energy at 0 K (Hartree): -378.704083
Internal energy at 298.15 K (Hartree): -378.696092
Enthalpy at 298.15 K (Hartree): -378.695148
Free energy at 298.15 K (Hartree): -378.737578
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1403.2883365561
Atomization energy at 298.15 K (kcal/mol): -1410.716788098
Atomization enthalpy at 298.15 K (kcal/mol): -1418.4213436
Atomization free energy at 298.15 K (kcal/mol): -1310.304680445