Molecule SMILES: Cc1c(nn2c1CC2)C
Rotational constants A, B, C (GHz): 3.03505, 1.46328, 1.01238
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1196.7812
Zero-point vibrational energy (Hartree): 0.160038
Internal energy at 0 K (Hartree): -382.071304
Internal energy at 298.15 K (Hartree): -382.062401
Enthalpy at 298.15 K (Hartree): -382.061456
Free energy at 298.15 K (Hartree): -382.105665
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1865.865381032
Atomization energy at 298.15 K (kcal/mol): -1877.165563104
Atomization enthalpy at 298.15 K (kcal/mol): -1887.833843613
Atomization free energy at 298.15 K (kcal/mol): -1737.812129438