Molecule SMILES: Cc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.77347, 3.28495, 1.7756
Dipole moment mu (Debye): 2.8673
Isotropic polarizability alpha (Bohr^3): 55.24
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 673.3183
Zero-point vibrational energy (Hartree): 0.102838
Internal energy at 0 K (Hartree): -340.656722
Internal energy at 298.15 K (Hartree): -340.649872
Enthalpy at 298.15 K (Hartree): -340.648928
Free energy at 298.15 K (Hartree): -340.687789
Heat capacity at 298.15 K (cal/mol K): 24.23
Atomization energy at 0 K (kcal/mol): -1277.416933755
Atomization energy at 298.15 K (kcal/mol): -1284.672192813
Atomization enthalpy at 298.15 K (kcal/mol): -1291.784379819
Atomization free energy at 298.15 K (kcal/mol): -1192.036804197