Molecule SMILES: c1c2c(cnn1)non2
Rotational constants A, B, C (GHz): 4.2415, 1.69505, 1.21106
Dipole moment mu (Debye): 0.6199
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.1239
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 886.7179
Zero-point vibrational energy (Hartree): 0.068273
Internal energy at 0 K (Hartree): -447.66347
Internal energy at 298.15 K (Hartree): -447.657856
Enthalpy at 298.15 K (Hartree): -447.656912
Free energy at 298.15 K (Hartree): -447.693562
Heat capacity at 298.15 K (cal/mol K): 21.526
Atomization energy at 0 K (kcal/mol): -1177.089539817
Atomization energy at 298.15 K (kcal/mol): -1183.343294511
Atomization enthalpy at 298.15 K (kcal/mol): -1189.268234489
Atomization free energy at 298.15 K (kcal/mol): -1098.96906188