Molecule SMILES: COC1C2C(C)N2C1=N
Rotational constants A, B, C (GHz): 2.37647, 1.44741, 1.23462
Dipole moment mu (Debye): 3.3045
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1128.6524
Zero-point vibrational energy (Hartree): 0.158244
Internal energy at 0 K (Hartree): -419.149598
Internal energy at 298.15 K (Hartree): -419.140485
Enthalpy at 298.15 K (Hartree): -419.139541
Free energy at 298.15 K (Hartree): -419.183704
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1778.3197179151
Atomization energy at 298.15 K (kcal/mol): -1789.4874955881
Atomization enthalpy at 298.15 K (kcal/mol): -1800.156403606
Atomization free energy at 298.15 K (kcal/mol): -1649.850427854