Molecule SMILES: c1c(c(on1)CN)CO
Rotational constants A, B, C (GHz): 2.22342, 1.33073, 0.90085
Dipole moment mu (Debye): 5.2615
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1279.2248
Zero-point vibrational energy (Hartree): 0.1362
Internal energy at 0 K (Hartree): -455.118592
Internal energy at 298.15 K (Hartree): -455.109445
Enthalpy at 298.15 K (Hartree): -455.108501
Free energy at 298.15 K (Hartree): -455.154086
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1622.529941012
Atomization energy at 298.15 K (kcal/mol): -1631.898650382
Atomization enthalpy at 298.15 K (kcal/mol): -1641.38156639
Atomization free energy at 298.15 K (kcal/mol): -1508.046571543