Molecule SMILES: CN=c1cn[nH]cc1O
Rotational constants A, B, C (GHz): 2.52232, 1.58289, 0.97852
Dipole moment mu (Debye): 4.4041
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1155.4308
Zero-point vibrational energy (Hartree): 0.125302
Internal energy at 0 K (Hartree): -434.058028
Internal energy at 298.15 K (Hartree): -434.049756
Enthalpy at 298.15 K (Hartree): -434.048812
Free energy at 298.15 K (Hartree): -434.090771
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1572.597167355
Atomization energy at 298.15 K (kcal/mol): -1581.626394356
Atomization enthalpy at 298.15 K (kcal/mol): -1590.516314359
Atomization free energy at 298.15 K (kcal/mol): -1463.020918266