Molecule SMILES: CC1=C(COC1=NC)N
Rotational constants A, B, C (GHz): 3.01829, 1.24656, 0.8977
Dipole moment mu (Debye): 4.2809
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1306.2338
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -419.240764
Internal energy at 298.15 K (Hartree): -419.230914
Enthalpy at 298.15 K (Hartree): -419.22997
Free energy at 298.15 K (Hartree): -419.276118
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1835.5272034091
Atomization energy at 298.15 K (kcal/mol): -1846.232506949
Atomization enthalpy at 298.15 K (kcal/mol): -1856.901414967
Atomization free energy at 298.15 K (kcal/mol): -1707.84104458