Molecule SMILES: Cc1cc(ncc1N)C
Rotational constants A, B, C (GHz): 3.05193, 1.32416, 0.9351
Dipole moment mu (Debye): 2.9223
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1265.7877
Zero-point vibrational energy (Hartree): 0.160168
Internal energy at 0 K (Hartree): -382.147033
Internal energy at 298.15 K (Hartree): -382.137972
Enthalpy at 298.15 K (Hartree): -382.137028
Free energy at 298.15 K (Hartree): -382.180988
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1913.386010093
Atomization energy at 298.15 K (kcal/mol): -1924.587045743
Atomization enthalpy at 298.15 K (kcal/mol): -1935.255953761
Atomization free energy at 298.15 K (kcal/mol): -1785.077989845