Molecule SMILES: c1c(oc(n1)C#N)CO
Rotational constants A, B, C (GHz): 6.07152, 0.88995, 0.78525
Dipole moment mu (Debye): 4.4395
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1337.4519
Zero-point vibrational energy (Hartree): 0.08986
Internal energy at 0 K (Hartree): -452.774185
Internal energy at 298.15 K (Hartree): -452.766344
Enthalpy at 298.15 K (Hartree): -452.7654
Free energy at 298.15 K (Hartree): -452.807313
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1407.096688677
Atomization energy at 298.15 K (kcal/mol): -1413.730713825
Atomization enthalpy at 298.15 K (kcal/mol): -1420.841645813
Atomization free energy at 298.15 K (kcal/mol): -1317.8705564581