Molecule SMILES: C1C2C3NC3CCCN12
Rotational constants A, B, C (GHz): 2.38933, 1.89348, 1.33354
Dipole moment mu (Debye): 2.1278
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1033.0348
Zero-point vibrational energy (Hartree): 0.186656
Internal energy at 0 K (Hartree): -383.217956
Internal energy at 298.15 K (Hartree): -383.210428
Enthalpy at 298.15 K (Hartree): -383.209484
Free energy at 298.15 K (Hartree): -383.249649
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1957.548210986
Atomization energy at 298.15 K (kcal/mol): -1971.488323421
Atomization enthalpy at 298.15 K (kcal/mol): -1983.343223449
Atomization free energy at 298.15 K (kcal/mol): -1814.449803608