Molecule SMILES: Cc1ncn(n1)C
Rotational constants A, B, C (GHz): 7.04007, 2.15833, 1.68672
Dipole moment mu (Debye): 2.7034
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 737.7455
Zero-point vibrational energy (Hartree): 0.114983
Internal energy at 0 K (Hartree): -320.794248
Internal energy at 298.15 K (Hartree): -320.787391
Enthalpy at 298.15 K (Hartree): -320.786447
Free energy at 298.15 K (Hartree): -320.825326
Heat capacity at 298.15 K (cal/mol K): 23.582
Atomization energy at 0 K (kcal/mol): -1351.444797994
Atomization energy at 298.15 K (kcal/mol): -1359.584217233
Atomization enthalpy at 298.15 K (kcal/mol): -1367.289400244
Atomization free energy at 298.15 K (kcal/mol): -1259.334006902