Molecule SMILES: CCc1cn2c(n1)CC2
Rotational constants A, B, C (GHz): 5.0224, 1.01928, 0.90793
Dipole moment mu (Debye): 3.4376
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1338.9987
Zero-point vibrational energy (Hartree): 0.161083
Internal energy at 0 K (Hartree): -382.084059
Internal energy at 298.15 K (Hartree): -382.075639
Enthalpy at 298.15 K (Hartree): -382.074695
Free energy at 298.15 K (Hartree): -382.118366
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1873.8692583271
Atomization energy at 298.15 K (kcal/mol): -1885.4725272461
Atomization enthalpy at 298.15 K (kcal/mol): -1896.141435264
Atomization free energy at 298.15 K (kcal/mol): -1745.782121247