Molecule SMILES: c1c(c([nH]n1)O)N2CC2
Rotational constants A, B, C (GHz): 3.09099, 1.35698, 1.01809
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1138.6326
Zero-point vibrational energy (Hartree): 0.126205
Internal energy at 0 K (Hartree): -434.04376
Internal energy at 298.15 K (Hartree): -434.035981
Enthalpy at 298.15 K (Hartree): -434.035037
Free energy at 298.15 K (Hartree): -434.0766
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1563.643868943
Atomization energy at 298.15 K (kcal/mol): -1572.982457881
Atomization enthalpy at 298.15 K (kcal/mol): -1581.872377884
Atomization free energy at 298.15 K (kcal/mol): -1454.1284882271