Molecule SMILES: C1NC1C1C2CCCN12
Rotational constants A, B, C (GHz): 3.17108, 1.16601, 1.14076
Dipole moment mu (Debye): 2.95
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1206.4931
Zero-point vibrational energy (Hartree): 0.185489
Internal energy at 0 K (Hartree): -383.218959
Internal energy at 298.15 K (Hartree): -383.210816
Enthalpy at 298.15 K (Hartree): -383.209872
Free energy at 298.15 K (Hartree): -383.252532
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1958.177602513
Atomization energy at 298.15 K (kcal/mol): -1971.7317969131
Atomization enthalpy at 298.15 K (kcal/mol): -1983.586696941
Atomization free energy at 298.15 K (kcal/mol): -1816.258912055