Molecule SMILES: CC1C(C)(N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.09354, 1.44767, 1.21041
Dipole moment mu (Debye): 6.1114
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1150.2805
Zero-point vibrational energy (Hartree): 0.157434
Internal energy at 0 K (Hartree): -419.206877
Internal energy at 298.15 K (Hartree): -419.19689
Enthalpy at 298.15 K (Hartree): -419.195946
Free energy at 298.15 K (Hartree): -419.240994
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -1814.2628059261
Atomization energy at 298.15 K (kcal/mol): -1824.8821407331
Atomization enthalpy at 298.15 K (kcal/mol): -1835.551048751
Atomization free energy at 298.15 K (kcal/mol): -1685.800418464