Molecule SMILES: CC1C2C1C1(CN21)C=O
Rotational constants A, B, C (GHz): 4.75109, 1.05592, 0.9754
Dipole moment mu (Debye): 4.0115
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1240.5148
Zero-point vibrational energy (Hartree): 0.146082
Internal energy at 0 K (Hartree): -401.868615
Internal energy at 298.15 K (Hartree): -401.860342
Enthalpy at 298.15 K (Hartree): -401.859398
Free energy at 298.15 K (Hartree): -401.901321
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1750.947147826
Atomization energy at 298.15 K (kcal/mol): -1761.7541078241
Atomization enthalpy at 298.15 K (kcal/mol): -1771.830019837
Atomization free energy at 298.15 K (kcal/mol): -1628.5929329701