Molecule SMILES: CCCNc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.34709, 0.68559, 0.62955
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1764.5551
Zero-point vibrational energy (Hartree): 0.161334
Internal energy at 0 K (Hartree): -415.391643
Internal energy at 298.15 K (Hartree): -415.382526
Enthalpy at 298.15 K (Hartree): -415.381582
Free energy at 298.15 K (Hartree): -415.426638
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1769.330023981
Atomization energy at 298.15 K (kcal/mol): -1780.494664109
Atomization enthalpy at 298.15 K (kcal/mol): -1791.163572127
Atomization free energy at 298.15 K (kcal/mol): -1641.0583992551