Molecule SMILES: CN=C1OC=CC=C1N
Rotational constants A, B, C (GHz): 2.5312, 1.65438, 1.00757
Dipole moment mu (Debye): 1.8156
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1149.9796
Zero-point vibrational energy (Hartree): 0.136853
Internal energy at 0 K (Hartree): -418.041711
Internal energy at 298.15 K (Hartree): -418.033279
Enthalpy at 298.15 K (Hartree): -418.032335
Free energy at 298.15 K (Hartree): -418.074712
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1710.9622743461
Atomization energy at 298.15 K (kcal/mol): -1720.78028016
Atomization enthalpy at 298.15 K (kcal/mol): -1730.263196168
Atomization free energy at 298.15 K (kcal/mol): -1595.170548612