Molecule SMILES: c1cc(oc1C=O)C#N
Rotational constants A, B, C (GHz): 4.01199, 1.07487, 0.84775
Dipole moment mu (Debye): 5.3088
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1229.7276
Zero-point vibrational energy (Hartree): 0.077986
Internal energy at 0 K (Hartree): -435.535399
Internal energy at 298.15 K (Hartree): -435.528133
Enthalpy at 298.15 K (Hartree): -435.527189
Free energy at 298.15 K (Hartree): -435.567692
Heat capacity at 298.15 K (cal/mol K): 25.835
Atomization energy at 0 K (kcal/mol): -1406.2031158611
Atomization energy at 298.15 K (kcal/mol): -1412.3100334491
Atomization enthalpy at 298.15 K (kcal/mol): -1418.827969432
Atomization free energy at 298.15 K (kcal/mol): -1323.446601432