Molecule SMILES: CC1C(N)C1(CO)C#N
Rotational constants A, B, C (GHz): 1.94579, 1.39489, 1.11998
Dipole moment mu (Debye): 3.6778
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1203.6249
Zero-point vibrational energy (Hartree): 0.158463
Internal energy at 0 K (Hartree): -419.196685
Internal energy at 298.15 K (Hartree): -419.186457
Enthalpy at 298.15 K (Hartree): -419.185513
Free energy at 298.15 K (Hartree): -419.231944
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -1807.867234198
Atomization energy at 298.15 K (kcal/mol): -1818.3353393361
Atomization enthalpy at 298.15 K (kcal/mol): -1829.004247354
Atomization free energy at 298.15 K (kcal/mol): -1680.121462014