Molecule SMILES: c1c(n(nn1)CCO)N
Rotational constants A, B, C (GHz): 3.09474, 1.30877, 0.98374
Dipole moment mu (Debye): 5.6659
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1171.0594
Zero-point vibrational energy (Hartree): 0.137084
Internal energy at 0 K (Hartree): -451.314003
Internal energy at 298.15 K (Hartree): -451.305214
Enthalpy at 298.15 K (Hartree): -451.30427
Free energy at 298.15 K (Hartree): -451.348006
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1584.276992372
Atomization energy at 298.15 K (kcal/mol): -1593.869722455
Atomization enthalpy at 298.15 K (kcal/mol): -1603.352638463
Atomization free energy at 298.15 K (kcal/mol): -1468.497816818