Molecule SMILES: c1c([nH]c(n1)N2CC2)O
Rotational constants A, B, C (GHz): 5.35698, 1.01339, 0.90618
Dipole moment mu (Debye): 1.6627
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1255.9044
Zero-point vibrational energy (Hartree): 0.125728
Internal energy at 0 K (Hartree): -434.067018
Internal energy at 298.15 K (Hartree): -434.059011
Enthalpy at 298.15 K (Hartree): -434.058067
Free energy at 298.15 K (Hartree): -434.100333
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1578.238473265
Atomization energy at 298.15 K (kcal/mol): -1587.433990151
Atomization enthalpy at 298.15 K (kcal/mol): -1596.323910154
Atomization free energy at 298.15 K (kcal/mol): -1469.021159324