Molecule SMILES: Cc1[nH]c(nn1)C
Rotational constants A, B, C (GHz): 7.27251, 2.05317, 1.63383
Dipole moment mu (Debye): 5.488
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 757.131
Zero-point vibrational energy (Hartree): 0.114286
Internal energy at 0 K (Hartree): -320.795216
Internal energy at 298.15 K (Hartree): -320.788281
Enthalpy at 298.15 K (Hartree): -320.787337
Free energy at 298.15 K (Hartree): -320.826056
Heat capacity at 298.15 K (cal/mol K): 24.486
Atomization energy at 0 K (kcal/mol): -1352.052226706
Atomization energy at 298.15 K (kcal/mol): -1360.142700243
Atomization enthalpy at 298.15 K (kcal/mol): -1367.847883254
Atomization free energy at 298.15 K (kcal/mol): -1259.792088472