Molecule SMILES: c1c2n(c(c1N)O)CC2
Rotational constants A, B, C (GHz): 3.17236, 1.47536, 1.03442
Dipole moment mu (Debye): 1.4672
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1124.279
Zero-point vibrational energy (Hartree): 0.137443
Internal energy at 0 K (Hartree): -417.993185
Internal energy at 298.15 K (Hartree): -417.984911
Enthalpy at 298.15 K (Hartree): -417.983967
Free energy at 298.15 K (Hartree): -418.025719
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1680.511772612
Atomization energy at 298.15 K (kcal/mol): -1690.428924848
Atomization enthalpy at 298.15 K (kcal/mol): -1699.911840856
Atomization free energy at 298.15 K (kcal/mol): -1564.427000175