Molecule SMILES: c1[nH]c2c(n1)non2
Rotational constants A, B, C (GHz): 5.55601, 2.36018, 1.6565
Dipole moment mu (Debye): 5.7129
Isotropic polarizability alpha (Bohr^3): 53.8
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 670.5099
Zero-point vibrational energy (Hartree): 0.063527
Internal energy at 0 K (Hartree): -409.594958
Internal energy at 298.15 K (Hartree): -409.589907
Enthalpy at 298.15 K (Hartree): -409.588962
Free energy at 298.15 K (Hartree): -409.623997
Heat capacity at 298.15 K (cal/mol K): 19.402
Atomization energy at 0 K (kcal/mol): -1037.945694157
Atomization energy at 298.15 K (kcal/mol): -1043.663556165
Atomization enthalpy at 298.15 K (kcal/mol): -1048.995500138
Atomization free energy at 298.15 K (kcal/mol): -968.291567648