Molecule SMILES: CC1(CC1)n2ccnn2
Rotational constants A, B, C (GHz): 3.60086, 1.2175, 1.20523
Dipole moment mu (Debye): 4.4733
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1118.4112
Zero-point vibrational energy (Hartree): 0.148592
Internal energy at 0 K (Hartree): -398.118004
Internal energy at 298.15 K (Hartree): -398.109972
Enthalpy at 298.15 K (Hartree): -398.109028
Free energy at 298.15 K (Hartree): -398.151264
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1746.565879988
Atomization energy at 298.15 K (kcal/mol): -1757.5234421461
Atomization enthalpy at 298.15 K (kcal/mol): -1767.599354159
Atomization free energy at 298.15 K (kcal/mol): -1624.1991149521