Molecule SMILES: c1[nH]c2c(n1)NCCC2
Rotational constants A, B, C (GHz): 3.40003, 1.57799, 1.12331
Dipole moment mu (Debye): 3.5191
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1062.3401
Zero-point vibrational energy (Hartree): 0.15286
Internal energy at 0 K (Hartree): -398.178629
Internal energy at 298.15 K (Hartree): -398.171491
Enthalpy at 298.15 K (Hartree): -398.170546
Free energy at 298.15 K (Hartree): -398.209997
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1784.608613113
Atomization energy at 298.15 K (kcal/mol): -1796.1271683171
Atomization enthalpy at 298.15 K (kcal/mol): -1806.202452821
Atomization free energy at 298.15 K (kcal/mol): -1661.054601049