Molecule SMILES: COC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.13519, 1.29481, 0.92175
Dipole moment mu (Debye): 4.1769
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1199.6243
Zero-point vibrational energy (Hartree): 0.112577
Internal energy at 0 K (Hartree): -453.919705
Internal energy at 298.15 K (Hartree): -453.911854
Enthalpy at 298.15 K (Hartree): -453.910909
Free energy at 298.15 K (Hartree): -453.952318
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1498.0691784431
Atomization energy at 298.15 K (kcal/mol): -1506.474033989
Atomization enthalpy at 298.15 K (kcal/mol): -1514.770330478
Atomization free energy at 298.15 K (kcal/mol): -1395.1489173171