Molecule SMILES: Cn1cc2c(n1)CCN2
Rotational constants A, B, C (GHz): 4.68465, 1.23054, 0.99993
Dipole moment mu (Debye): 2.0331
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1187.2109
Zero-point vibrational energy (Hartree): 0.151278
Internal energy at 0 K (Hartree): -398.140911
Internal energy at 298.15 K (Hartree): -398.133152
Enthalpy at 298.15 K (Hartree): -398.132208
Free energy at 298.15 K (Hartree): -398.173265
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1760.940228651
Atomization energy at 298.15 K (kcal/mol): -1772.069100766
Atomization enthalpy at 298.15 K (kcal/mol): -1782.145012779
Atomization free energy at 298.15 K (kcal/mol): -1638.004940461