Molecule SMILES: CC1C2C(C#N)C(=O)N12
Rotational constants A, B, C (GHz): 2.25834, 1.63606, 1.32856
Dipole moment mu (Debye): 3.8623
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1004.4567
Zero-point vibrational energy (Hartree): 0.112095
Internal energy at 0 K (Hartree): -416.797805
Internal energy at 298.15 K (Hartree): -416.789762
Enthalpy at 298.15 K (Hartree): -416.788818
Free energy at 298.15 K (Hartree): -416.830572
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1558.251684106
Atomization energy at 298.15 K (kcal/mol): -1566.5366854331
Atomization enthalpy at 298.15 K (kcal/mol): -1574.833609431
Atomization free energy at 298.15 K (kcal/mol): -1455.6840830381