Molecule SMILES: Cn1c2c(nn1)CCC2
Rotational constants A, B, C (GHz): 3.19266, 1.55033, 1.07503
Dipole moment mu (Debye): 4.6997
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1113.3704
Zero-point vibrational energy (Hartree): 0.150733
Internal energy at 0 K (Hartree): -398.139821
Internal energy at 298.15 K (Hartree): -398.132041
Enthalpy at 298.15 K (Hartree): -398.131097
Free energy at 298.15 K (Hartree): -398.172427
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1760.256243841
Atomization energy at 298.15 K (kcal/mol): -1771.371938267
Atomization enthalpy at 298.15 K (kcal/mol): -1781.44785028
Atomization free energy at 298.15 K (kcal/mol): -1637.479087919