Molecule SMILES: Cc1ncnn1C
Rotational constants A, B, C (GHz): 3.85029, 3.48461, 1.87219
Dipole moment mu (Debye): 3.3698
Isotropic polarizability alpha (Bohr^3): 58.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 668.8616
Zero-point vibrational energy (Hartree): 0.115018
Internal energy at 0 K (Hartree): -320.79358
Internal energy at 298.15 K (Hartree): -320.786635
Enthalpy at 298.15 K (Hartree): -320.785691
Free energy at 298.15 K (Hartree): -320.825637
Heat capacity at 298.15 K (cal/mol K): 23.487
Atomization energy at 0 K (kcal/mol): -1351.025621982
Atomization energy at 298.15 K (kcal/mol): -1359.109820429
Atomization enthalpy at 298.15 K (kcal/mol): -1366.81500344
Atomization free energy at 298.15 K (kcal/mol): -1259.529162201