Molecule SMILES: c1c(nncn1)CCO
Rotational constants A, B, C (GHz): 4.76431, 0.88525, 0.79632
Dipole moment mu (Debye): 1.504
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1391.3498
Zero-point vibrational energy (Hartree): 0.125382
Internal energy at 0 K (Hartree): -434.068684
Internal energy at 298.15 K (Hartree): -434.060509
Enthalpy at 298.15 K (Hartree): -434.059565
Free energy at 298.15 K (Hartree): -434.102779
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1579.2839032591
Atomization energy at 298.15 K (kcal/mol): -1588.373998633
Atomization enthalpy at 298.15 K (kcal/mol): -1597.263918636
Atomization free energy at 298.15 K (kcal/mol): -1470.556046338