Molecule SMILES: CCc1c(nn[nH]1)CC
Rotational constants A, B, C (GHz): 2.20678, 1.32139, 0.90814
Dipole moment mu (Debye): 4.5354
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1352.6428
Zero-point vibrational energy (Hartree): 0.171629
Internal energy at 0 K (Hartree): -399.348767
Internal energy at 298.15 K (Hartree): -399.339273
Enthalpy at 298.15 K (Hartree): -399.338329
Free energy at 298.15 K (Hartree): -399.38466
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1891.0291194411
Atomization energy at 298.15 K (kcal/mol): -1902.8463689291
Atomization enthalpy at 298.15 K (kcal/mol): -1914.108272952
Atomization free energy at 298.15 K (kcal/mol): -1756.9436238301