Molecule SMILES: Cc1cn2c(n1)CCC2
Rotational constants A, B, C (GHz): 4.58036, 1.21624, 0.9891
Dipole moment mu (Debye): 3.5031
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1220.9111
Zero-point vibrational energy (Hartree): 0.162665
Internal energy at 0 K (Hartree): -382.134297
Internal energy at 298.15 K (Hartree): -382.126417
Enthalpy at 298.15 K (Hartree): -382.125473
Free energy at 298.15 K (Hartree): -382.166796
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1905.394055469
Atomization energy at 298.15 K (kcal/mol): -1917.3361792481
Atomization enthalpy at 298.15 K (kcal/mol): -1928.005087266
Atomization free energy at 298.15 K (kcal/mol): -1776.172382117