Molecule SMILES: COc1ccoc1C#N
Rotational constants A, B, C (GHz): 2.35405, 1.5509, 0.94056
Dipole moment mu (Debye): 6.46
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1167.3868
Zero-point vibrational energy (Hartree): 0.101397
Internal energy at 0 K (Hartree): -436.711429
Internal energy at 298.15 K (Hartree): -436.703484
Enthalpy at 298.15 K (Hartree): -436.70254
Free energy at 298.15 K (Hartree): -436.744504
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1516.3209052171
Atomization energy at 298.15 K (kcal/mol): -1523.7788496821
Atomization enthalpy at 298.15 K (kcal/mol): -1531.482777675
Atomization free energy at 298.15 K (kcal/mol): -1420.684141054