Molecule SMILES: CCC12NC1CN1CC21
Rotational constants A, B, C (GHz): 2.77305, 1.41147, 1.27702
Dipole moment mu (Debye): 2.4147
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1121.3055
Zero-point vibrational energy (Hartree): 0.184477
Internal energy at 0 K (Hartree): -383.226707
Internal energy at 298.15 K (Hartree): -383.218603
Enthalpy at 298.15 K (Hartree): -383.217659
Free energy at 298.15 K (Hartree): -383.259238
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1963.039542245
Atomization energy at 298.15 K (kcal/mol): -1976.618209496
Atomization enthalpy at 298.15 K (kcal/mol): -1988.473109524
Atomization free energy at 298.15 K (kcal/mol): -1820.466987409