Molecule SMILES: Cc1[nH]c(c(n1)O)C#N
Rotational constants A, B, C (GHz): 2.94812, 1.30186, 0.9082
Dipole moment mu (Debye): 5.4761
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1203.2805
Zero-point vibrational energy (Hartree): 0.102053
Internal energy at 0 K (Hartree): -432.936826
Internal energy at 298.15 K (Hartree): -432.928475
Enthalpy at 298.15 K (Hartree): -432.927531
Free energy at 298.15 K (Hartree): -432.97079
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1496.884441451
Atomization energy at 298.15 K (kcal/mol): -1504.086989753
Atomization enthalpy at 298.15 K (kcal/mol): -1511.790917746
Atomization free energy at 298.15 K (kcal/mol): -1401.445342623