Molecule SMILES: COc1c(cco1)C#N
Rotational constants A, B, C (GHz): 2.44053, 1.53791, 0.94911
Dipole moment mu (Debye): 5.7419
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1158.0988
Zero-point vibrational energy (Hartree): 0.101282
Internal energy at 0 K (Hartree): -436.719971
Internal energy at 298.15 K (Hartree): -436.711893
Enthalpy at 298.15 K (Hartree): -436.710949
Free energy at 298.15 K (Hartree): -436.753384
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1521.6810870951
Atomization energy at 298.15 K (kcal/mol): -1529.055572863
Atomization enthalpy at 298.15 K (kcal/mol): -1536.7595008561
Atomization free energy at 298.15 K (kcal/mol): -1426.2564209741