Molecule SMILES: c1c(c(c[nH]1)C#N)CO
Rotational constants A, B, C (GHz): 2.20178, 1.49835, 0.89657
Dipole moment mu (Debye): 4.958
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1208.3078
Zero-point vibrational energy (Hartree): 0.114153
Internal energy at 0 K (Hartree): -416.856936
Internal energy at 298.15 K (Hartree): -416.848536
Enthalpy at 298.15 K (Hartree): -416.847592
Free energy at 298.15 K (Hartree): -416.890847
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1595.3569187851
Atomization energy at 298.15 K (kcal/mol): -1603.4178993991
Atomization enthalpy at 298.15 K (kcal/mol): -1611.714823397
Atomization free energy at 298.15 K (kcal/mol): -1493.5071880131