Molecule SMILES: CC12C(NC1=O)C2C#N
Rotational constants A, B, C (GHz): 2.28976, 1.58003, 1.31184
Dipole moment mu (Debye): 5.2871
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1023.5303
Zero-point vibrational energy (Hartree): 0.112362
Internal energy at 0 K (Hartree): -416.816513
Internal energy at 298.15 K (Hartree): -416.808353
Enthalpy at 298.15 K (Hartree): -416.807409
Free energy at 298.15 K (Hartree): -416.849337
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1569.991122478
Atomization energy at 298.15 K (kcal/mol): -1578.2027052521
Atomization enthalpy at 298.15 K (kcal/mol): -1586.49962925
Atomization free energy at 298.15 K (kcal/mol): -1467.459289423