Molecule SMILES: CCCNc1conn1
Rotational constants A, B, C (GHz): 6.44926, 0.67893, 0.6233
Dipole moment mu (Debye): 4.6739
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1757.9347
Zero-point vibrational energy (Hartree): 0.14727
Internal energy at 0 K (Hartree): -435.239981
Internal energy at 298.15 K (Hartree): -435.230995
Enthalpy at 298.15 K (Hartree): -435.230051
Free energy at 298.15 K (Hartree): -435.274921
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1686.431692518
Atomization energy at 298.15 K (kcal/mol): -1696.7899835811
Atomization enthalpy at 298.15 K (kcal/mol): -1706.865895594
Atomization free energy at 298.15 K (kcal/mol): -1564.86311893