Molecule SMILES: CCCn1c(cnn1)N
Rotational constants A, B, C (GHz): 3.16507, 1.07099, 0.85458
Dipole moment mu (Debye): 5.3726
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1380.952
Zero-point vibrational energy (Hartree): 0.160421
Internal energy at 0 K (Hartree): -415.391047
Internal energy at 298.15 K (Hartree): -415.381763
Enthalpy at 298.15 K (Hartree): -415.380819
Free energy at 298.15 K (Hartree): -415.426012
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1768.956028617
Atomization energy at 298.15 K (kcal/mol): -1780.015874742
Atomization enthalpy at 298.15 K (kcal/mol): -1790.68478276
Atomization free energy at 298.15 K (kcal/mol): -1640.6655786211