Molecule SMILES: Cc1ccoc1C#N
Rotational constants A, B, C (GHz): 3.40411, 2.00944, 1.27354
Dipole moment mu (Debye): 4.8304
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 888.7419
Zero-point vibrational energy (Hartree): 0.096369
Internal energy at 0 K (Hartree): -361.512785
Internal energy at 298.15 K (Hartree): -361.505754
Enthalpy at 298.15 K (Hartree): -361.50481
Free energy at 298.15 K (Hartree): -361.544284
Heat capacity at 298.15 K (cal/mol K): 25.194
Atomization energy at 0 K (kcal/mol): -1432.1939111321
Atomization energy at 298.15 K (kcal/mol): -1439.336846079
Atomization enthalpy at 298.15 K (kcal/mol): -1446.448405576
Atomization free energy at 298.15 K (kcal/mol): -1344.951334862