Molecule SMILES: CC1C(C#N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.59201, 1.24524, 1.07421
Dipole moment mu (Debye): 1.98
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2986
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1148.1173
Zero-point vibrational energy (Hartree): 0.110916
Internal energy at 0 K (Hartree): -416.817182
Internal energy at 298.15 K (Hartree): -416.808036
Enthalpy at 298.15 K (Hartree): -416.807092
Free energy at 298.15 K (Hartree): -416.851038
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1570.410925999
Atomization energy at 298.15 K (kcal/mol): -1578.0037848991
Atomization enthalpy at 298.15 K (kcal/mol): -1586.3007088971
Atomization free energy at 298.15 K (kcal/mol): -1468.5266822321