Molecule SMILES: Cc1ccoc1NC=N
Rotational constants A, B, C (GHz): 2.88318, 1.38406, 1.02284
Dipole moment mu (Debye): 2.1323
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1162.2708
Zero-point vibrational energy (Hartree): 0.136528
Internal energy at 0 K (Hartree): -418.039116
Internal energy at 298.15 K (Hartree): -418.030358
Enthalpy at 298.15 K (Hartree): -418.029414
Free energy at 298.15 K (Hartree): -418.073485
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1709.333888491
Atomization energy at 298.15 K (kcal/mol): -1718.947326371
Atomization enthalpy at 298.15 K (kcal/mol): -1728.430242379
Atomization free energy at 298.15 K (kcal/mol): -1594.400595069