Molecule SMILES: c1cocc1C(=O)C#N
Rotational constants A, B, C (GHz): 3.61817, 1.22825, 0.91697
Dipole moment mu (Debye): 4.352
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1141.9047
Zero-point vibrational energy (Hartree): 0.078264
Internal energy at 0 K (Hartree): -435.532315
Internal energy at 298.15 K (Hartree): -435.525028
Enthalpy at 298.15 K (Hartree): -435.524084
Free energy at 298.15 K (Hartree): -435.564825
Heat capacity at 298.15 K (cal/mol K): 25.852
Atomization energy at 0 K (kcal/mol): -1404.267878105
Atomization energy at 298.15 K (kcal/mol): -1410.361618004
Atomization enthalpy at 298.15 K (kcal/mol): -1416.879553987
Atomization free energy at 298.15 K (kcal/mol): -1321.647533129