Molecule SMILES: O=CCC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.0079, 1.5801, 1.19097
Dipole moment mu (Debye): 3.9358
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 983.7736
Zero-point vibrational energy (Hartree): 0.105924
Internal energy at 0 K (Hartree): -378.707448
Internal energy at 298.15 K (Hartree): -378.699456
Enthalpy at 298.15 K (Hartree): -378.698512
Free energy at 298.15 K (Hartree): -378.741081
Heat capacity at 298.15 K (cal/mol K): 27.565
Atomization energy at 0 K (kcal/mol): -1405.3999043411
Atomization energy at 298.15 K (kcal/mol): -1412.8277283741
Atomization enthalpy at 298.15 K (kcal/mol): -1420.532283876
Atomization free energy at 298.15 K (kcal/mol): -1312.5028444721