Molecule SMILES: c1nc(c2n1CCC2)O
Rotational constants A, B, C (GHz): 3.26927, 1.53677, 1.07332
Dipole moment mu (Debye): 3.265
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1084.0602
Zero-point vibrational energy (Hartree): 0.139999
Internal energy at 0 K (Hartree): -418.058732
Internal energy at 298.15 K (Hartree): -418.051499
Enthalpy at 298.15 K (Hartree): -418.050555
Free energy at 298.15 K (Hartree): -418.090357
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1721.6431050351
Atomization energy at 298.15 K (kcal/mol): -1732.2134941401
Atomization enthalpy at 298.15 K (kcal/mol): -1741.696410148
Atomization free energy at 298.15 K (kcal/mol): -1604.987926917