Molecule SMILES: C(#N)c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.7981, 1.99204, 1.3067
Dipole moment mu (Debye): 5.4018
Isotropic polarizability alpha (Bohr^3): 55.71
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 817.6575
Zero-point vibrational energy (Hartree): 0.062994
Internal energy at 0 K (Hartree): -409.652808
Internal energy at 298.15 K (Hartree): -409.646568
Enthalpy at 298.15 K (Hartree): -409.645624
Free energy at 298.15 K (Hartree): -409.683332
Heat capacity at 298.15 K (cal/mol K): 22.499
Atomization energy at 0 K (kcal/mol): -1074.247089807
Atomization energy at 298.15 K (kcal/mol): -1079.218843614
Atomization enthalpy at 298.15 K (kcal/mol): -1084.551415096
Atomization free energy at 298.15 K (kcal/mol): -1005.524814163