Molecule SMILES: c1coc(c1O)NC=N
Rotational constants A, B, C (GHz): 2.7323, 1.3586, 1.06523
Dipole moment mu (Debye): 2.1085
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1128.329
Zero-point vibrational energy (Hartree): 0.112757
Internal energy at 0 K (Hartree): -453.957241
Internal energy at 298.15 K (Hartree): -453.948663
Enthalpy at 298.15 K (Hartree): -453.947719
Free energy at 298.15 K (Hartree): -453.991445
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1521.623356267
Atomization energy at 298.15 K (kcal/mol): -1529.57201277
Atomization enthalpy at 298.15 K (kcal/mol): -1537.868936768
Atomization free energy at 298.15 K (kcal/mol): -1419.70146196