Molecule SMILES: OC12COCC1NC2=N
Rotational constants A, B, C (GHz): 2.50577, 1.66555, 1.43754
Dipole moment mu (Debye): 2.8743
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 975.4311
Zero-point vibrational energy (Hartree): 0.136826
Internal energy at 0 K (Hartree): -455.134541
Internal energy at 298.15 K (Hartree): -455.126411
Enthalpy at 298.15 K (Hartree): -455.125466
Free energy at 298.15 K (Hartree): -455.167081
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1632.5380820531
Atomization energy at 298.15 K (kcal/mol): -1642.5449680761
Atomization enthalpy at 298.15 K (kcal/mol): -1652.027256575
Atomization free energy at 298.15 K (kcal/mol): -1516.201050998