Molecule SMILES: O=C1CC=CC(C1)C#N
Rotational constants A, B, C (GHz): 2.34275, 1.50607, 1.1343
Dipole moment mu (Debye): 5.2709
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1093.3582
Zero-point vibrational energy (Hartree): 0.125083
Internal energy at 0 K (Hartree): -400.793495
Internal energy at 298.15 K (Hartree): -400.78554
Enthalpy at 298.15 K (Hartree): -400.784596
Free energy at 298.15 K (Hartree): -400.826743
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1704.1512916601
Atomization energy at 298.15 K (kcal/mol): -1713.3806940321
Atomization enthalpy at 298.15 K (kcal/mol): -1722.270614035
Atomization free energy at 298.15 K (kcal/mol): -1595.5081484541