Molecule SMILES: CCCn1c(ccn1)N
Rotational constants A, B, C (GHz): 3.10928, 1.08703, 0.86767
Dipole moment mu (Debye): 3.2031
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1386.1403
Zero-point vibrational energy (Hartree): 0.172468
Internal energy at 0 K (Hartree): -399.353948
Internal energy at 298.15 K (Hartree): -399.344547
Enthalpy at 298.15 K (Hartree): -399.343602
Free energy at 298.15 K (Hartree): -399.389019
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1894.28024357
Atomization energy at 298.15 K (kcal/mol): -1906.155851395
Atomization enthalpy at 298.15 K (kcal/mol): -1917.417127909
Atomization free energy at 298.15 K (kcal/mol): -1759.6789355611