Molecule SMILES: CC1C(C#N)C1C(N)=O
Rotational constants A, B, C (GHz): 2.28184, 1.38835, 1.13055
Dipole moment mu (Debye): 2.1489
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1133.5018
Zero-point vibrational energy (Hartree): 0.135709
Internal energy at 0 K (Hartree): -418.047859
Internal energy at 298.15 K (Hartree): -418.038644
Enthalpy at 298.15 K (Hartree): -418.0377
Free energy at 298.15 K (Hartree): -418.082163
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1714.8201996781
Atomization energy at 298.15 K (kcal/mol): -1724.146865945
Atomization enthalpy at 298.15 K (kcal/mol): -1733.629781953
Atomization free energy at 298.15 K (kcal/mol): -1599.846118171