Molecule SMILES: CC12NC1(CC2=O)C#N
Rotational constants A, B, C (GHz): 2.9081, 1.35167, 1.12429
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1082.106
Zero-point vibrational energy (Hartree): 0.11146
Internal energy at 0 K (Hartree): -416.797035
Internal energy at 298.15 K (Hartree): -416.788711
Enthalpy at 298.15 K (Hartree): -416.787767
Free energy at 298.15 K (Hartree): -416.830103
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1557.768502176
Atomization energy at 298.15 K (kcal/mol): -1565.877173474
Atomization enthalpy at 298.15 K (kcal/mol): -1574.174097472
Atomization free energy at 298.15 K (kcal/mol): -1455.389781317