Molecule SMILES: CN1C(=O)C2CC12C#N
Rotational constants A, B, C (GHz): 2.92672, 1.36699, 1.1274
Dipole moment mu (Debye): 2.7049
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1079.7607
Zero-point vibrational energy (Hartree): 0.112269
Internal energy at 0 K (Hartree): -416.810068
Internal energy at 298.15 K (Hartree): -416.801851
Enthalpy at 298.15 K (Hartree): -416.800907
Free energy at 298.15 K (Hartree): -416.843087
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1565.946826973
Atomization energy at 298.15 K (kcal/mol): -1574.122641734
Atomization enthalpy at 298.15 K (kcal/mol): -1582.419565732
Atomization free energy at 298.15 K (kcal/mol): -1463.537358173