Molecule SMILES: CCCNc1cnn[nH]1
Rotational constants A, B, C (GHz): 6.4188, 0.68067, 0.62323
Dipole moment mu (Debye): 5.9521
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1772.9501
Zero-point vibrational energy (Hartree): 0.160614
Internal energy at 0 K (Hartree): -415.382968
Internal energy at 298.15 K (Hartree): -415.373832
Enthalpy at 298.15 K (Hartree): -415.372888
Free energy at 298.15 K (Hartree): -415.417851
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1763.886383406
Atomization energy at 298.15 K (kcal/mol): -1775.039100863
Atomization enthalpy at 298.15 K (kcal/mol): -1785.708008881
Atomization free energy at 298.15 K (kcal/mol): -1635.544477672