Molecule SMILES: CCCNc1cnno1
Rotational constants A, B, C (GHz): 6.4902, 0.69467, 0.63759
Dipole moment mu (Debye): 5.6088
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1730.3562
Zero-point vibrational energy (Hartree): 0.146562
Internal energy at 0 K (Hartree): -435.24945
Internal energy at 298.15 K (Hartree): -435.240067
Enthalpy at 298.15 K (Hartree): -435.239123
Free energy at 298.15 K (Hartree): -435.285064
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1692.3735752391
Atomization energy at 298.15 K (kcal/mol): -1702.4827452291
Atomization enthalpy at 298.15 K (kcal/mol): -1712.558657242
Atomization free energy at 298.15 K (kcal/mol): -1571.227942717