Molecule SMILES: CCCNc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.41695, 0.68167, 0.62665
Dipole moment mu (Debye): 4.1333
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1771.0412
Zero-point vibrational energy (Hartree): 0.160677
Internal energy at 0 K (Hartree): -415.385571
Internal energy at 298.15 K (Hartree): -415.376466
Enthalpy at 298.15 K (Hartree): -415.375522
Free energy at 298.15 K (Hartree): -415.420524
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1765.5197893331
Atomization energy at 298.15 K (kcal/mol): -1776.691959569
Atomization enthalpy at 298.15 K (kcal/mol): -1787.360867587
Atomization free energy at 298.15 K (kcal/mol): -1637.221809229