Molecule SMILES: c1coc2c1CN=C2N
Rotational constants A, B, C (GHz): 3.27943, 1.67378, 1.11676
Dipole moment mu (Debye): 1.9669
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1017.4629
Zero-point vibrational energy (Hartree): 0.11602
Internal energy at 0 K (Hartree): -416.842809
Internal energy at 298.15 K (Hartree): -416.835975
Enthalpy at 298.15 K (Hartree): -416.835031
Free energy at 298.15 K (Hartree): -416.873798
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1586.492099142
Atomization energy at 298.15 K (kcal/mol): -1595.5357588501
Atomization enthalpy at 298.15 K (kcal/mol): -1603.832682848
Atomization free energy at 298.15 K (kcal/mol): -1482.808787072