Molecule SMILES: Cc1[nH]c2c(n1)n[nH]n2
Rotational constants A, B, C (GHz): 5.42287, 1.32774, 1.07374
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1049.5673
Zero-point vibrational energy (Hartree): 0.104578
Internal energy at 0 K (Hartree): -429.064753
Internal energy at 298.15 K (Hartree): -429.057712
Enthalpy at 298.15 K (Hartree): -429.056768
Free energy at 298.15 K (Hartree): -429.096254
Heat capacity at 298.15 K (cal/mol K): 26.408
Atomization energy at 0 K (kcal/mol): -1416.284675455
Atomization energy at 298.15 K (kcal/mol): -1424.308633038
Atomization enthalpy at 298.15 K (kcal/mol): -1432.012561031
Atomization free energy at 298.15 K (kcal/mol): -1318.939831794