Molecule SMILES: CC1(Cn2c1ncn2)C
Rotational constants A, B, C (GHz): 3.42634, 1.35944, 1.24435
Dipole moment mu (Debye): 3.7815
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1078.7048
Zero-point vibrational energy (Hartree): 0.14918
Internal energy at 0 K (Hartree): -398.124357
Internal energy at 298.15 K (Hartree): -398.116257
Enthalpy at 298.15 K (Hartree): -398.115313
Free energy at 298.15 K (Hartree): -398.157131
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1750.552444665
Atomization energy at 298.15 K (kcal/mol): -1761.4673362111
Atomization enthalpy at 298.15 K (kcal/mol): -1771.543248224
Atomization free energy at 298.15 K (kcal/mol): -1627.880710255