Molecule SMILES: c1c(nn(n1)CCO)O
Rotational constants A, B, C (GHz): 4.73616, 0.83804, 0.75527
Dipole moment mu (Debye): 2.0269
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1453.3794
Zero-point vibrational energy (Hartree): 0.125153
Internal energy at 0 K (Hartree): -471.198579
Internal energy at 298.15 K (Hartree): -471.189889
Enthalpy at 298.15 K (Hartree): -471.188944
Free energy at 298.15 K (Hartree): -471.233311
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1524.118332051
Atomization energy at 298.15 K (kcal/mol): -1532.884632781
Atomization enthalpy at 298.15 K (kcal/mol): -1541.773925275
Atomization free energy at 298.15 K (kcal/mol): -1415.534174691