Molecule SMILES: Cc1cc(cc(c1)N)N
Rotational constants A, B, C (GHz): 1.80517, 1.77954, 0.90274
Dipole moment mu (Debye): 2.1725
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1289.1841
Zero-point vibrational energy (Hartree): 0.160812
Internal energy at 0 K (Hartree): -382.147683
Internal energy at 298.15 K (Hartree): -382.138612
Enthalpy at 298.15 K (Hartree): -382.137667
Free energy at 298.15 K (Hartree): -382.181426
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1913.793890943
Atomization energy at 298.15 K (kcal/mol): -1924.9886515031
Atomization enthalpy at 298.15 K (kcal/mol): -1935.656932012
Atomization free energy at 298.15 K (kcal/mol): -1785.352838787