Molecule SMILES: c1c(ncn1C2CC2)O
Rotational constants A, B, C (GHz): 5.04299, 1.00239, 0.87758
Dipole moment mu (Debye): 3.1811
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1296.0859
Zero-point vibrational energy (Hartree): 0.137788
Internal energy at 0 K (Hartree): -418.027289
Internal energy at 298.15 K (Hartree): -418.019466
Enthalpy at 298.15 K (Hartree): -418.018522
Free energy at 298.15 K (Hartree): -418.060086
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1701.912339548
Atomization energy at 298.15 K (kcal/mol): -1712.1124983431
Atomization enthalpy at 298.15 K (kcal/mol): -1721.595414351
Atomization free energy at 298.15 K (kcal/mol): -1585.992601978