Molecule SMILES: c1c(noc1C#N)CO
Rotational constants A, B, C (GHz): 4.69519, 0.93884, 0.79429
Dipole moment mu (Debye): 5.3348
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1327.5836
Zero-point vibrational energy (Hartree): 0.089196
Internal energy at 0 K (Hartree): -452.738893
Internal energy at 298.15 K (Hartree): -452.730898
Enthalpy at 298.15 K (Hartree): -452.729954
Free energy at 298.15 K (Hartree): -452.772429
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1384.9506410491
Atomization energy at 298.15 K (kcal/mol): -1391.488029811
Atomization enthalpy at 298.15 K (kcal/mol): -1398.598961799
Atomization free energy at 298.15 K (kcal/mol): -1295.980532502