Molecule SMILES: C1C(CN1)(CO)C#N
Rotational constants A, B, C (GHz): 2.65547, 1.92231, 1.38997
Dipole moment mu (Debye): 2.6221
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 920.2368
Zero-point vibrational energy (Hartree): 0.13138
Internal energy at 0 K (Hartree): -379.90159
Internal energy at 298.15 K (Hartree): -379.893621
Enthalpy at 298.15 K (Hartree): -379.892677
Free energy at 298.15 K (Hartree): -379.933999
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1526.883136705
Atomization energy at 298.15 K (kcal/mol): -1536.1024989331
Atomization enthalpy at 298.15 K (kcal/mol): -1544.993046445
Atomization free energy at 298.15 K (kcal/mol): -1419.847044048