Molecule SMILES: c1c(coc1N)C#N
Rotational constants A, B, C (GHz): 7.31154, 1.28066, 1.09106
Dipole moment mu (Debye): 5.5398
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 986.7287
Zero-point vibrational energy (Hartree): 0.08538
Internal energy at 0 K (Hartree): -377.563975
Internal energy at 298.15 K (Hartree): -377.557088
Enthalpy at 298.15 K (Hartree): -377.556144
Free energy at 298.15 K (Hartree): -377.595016
Heat capacity at 298.15 K (cal/mol K): 25.311
Atomization energy at 0 K (kcal/mol): -1315.7119254981
Atomization energy at 298.15 K (kcal/mol): -1322.0560414881
Atomization enthalpy at 298.15 K (kcal/mol): -1328.57460498
Atomization free energy at 298.15 K (kcal/mol): -1234.559324073