Molecule SMILES: c1[nH]c(c(n1)O)C#N
Rotational constants A, B, C (GHz): 3.73777, 1.96174, 1.28652
Dipole moment mu (Debye): 4.686
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 841.4696
Zero-point vibrational energy (Hartree): 0.074822
Internal energy at 0 K (Hartree): -393.636813
Internal energy at 298.15 K (Hartree): -393.63039
Enthalpy at 298.15 K (Hartree): -393.629446
Free energy at 298.15 K (Hartree): -393.667478
Heat capacity at 298.15 K (cal/mol K): 23.567
Atomization energy at 0 K (kcal/mol): -1212.814254696
Atomization energy at 298.15 K (kcal/mol): -1218.560354609
Atomization enthalpy at 298.15 K (kcal/mol): -1224.485922096
Atomization free energy at 298.15 K (kcal/mol): -1137.803083854