Molecule SMILES: CC1C(O)C(C)C1C#N
Rotational constants A, B, C (GHz): 2.44684, 1.35912, 1.10715
Dipole moment mu (Debye): 2.6121
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1170.9555
Zero-point vibrational energy (Hartree): 0.170012
Internal energy at 0 K (Hartree): -403.158563
Internal energy at 298.15 K (Hartree): -403.148825
Enthalpy at 298.15 K (Hartree): -403.147881
Free energy at 298.15 K (Hartree): -403.19293
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -1932.5495074441
Atomization energy at 298.15 K (kcal/mol): -1944.214272245
Atomization enthalpy at 298.15 K (kcal/mol): -1955.476176268
Atomization free energy at 298.15 K (kcal/mol): -1797.866623265