Molecule SMILES: CCn1c(cc(n1)N)C
Rotational constants A, B, C (GHz): 2.46263, 1.33733, 0.93244
Dipole moment mu (Debye): 1.9497
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1308.7311
Zero-point vibrational energy (Hartree): 0.171732
Internal energy at 0 K (Hartree): -399.364643
Internal energy at 298.15 K (Hartree): -399.354978
Enthalpy at 298.15 K (Hartree): -399.354034
Free energy at 298.15 K (Hartree): -399.399544
Heat capacity at 298.15 K (cal/mol K): 35.407
Atomization energy at 0 K (kcal/mol): -1900.991452325
Atomization energy at 298.15 K (kcal/mol): -1912.701397774
Atomization enthalpy at 298.15 K (kcal/mol): -1923.963301797
Atomization free energy at 298.15 K (kcal/mol): -1766.283467786