Molecule SMILES: Cc1c(cc([nH]1)C#N)O
Rotational constants A, B, C (GHz): 3.6876, 1.0869, 0.84389
Dipole moment mu (Debye): 4.0051
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1283.5639
Zero-point vibrational energy (Hartree): 0.112877
Internal energy at 0 K (Hartree): -416.866084
Internal energy at 298.15 K (Hartree): -416.857244
Enthalpy at 298.15 K (Hartree): -416.8563
Free energy at 298.15 K (Hartree): -416.899909
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1601.0973711171
Atomization energy at 298.15 K (kcal/mol): -1608.882247771
Atomization enthalpy at 298.15 K (kcal/mol): -1617.179171769
Atomization free energy at 298.15 K (kcal/mol): -1499.193674571