Molecule SMILES: Cc1c(nn[nH]1)C2CC2
Rotational constants A, B, C (GHz): 2.99314, 1.30401, 0.98439
Dipole moment mu (Debye): 4.3878
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1218.5308
Zero-point vibrational energy (Hartree): 0.149008
Internal energy at 0 K (Hartree): -398.127996
Internal energy at 298.15 K (Hartree): -398.119559
Enthalpy at 298.15 K (Hartree): -398.118614
Free energy at 298.15 K (Hartree): -398.162096
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1752.835949916
Atomization energy at 298.15 K (kcal/mol): -1763.539370929
Atomization enthalpy at 298.15 K (kcal/mol): -1773.614655433
Atomization free energy at 298.15 K (kcal/mol): -1630.9962924401