Molecule SMILES: C1C2N1CC21CC1
Rotational constants A, B, C (GHz): 6.02706, 2.29139, 2.1072
Dipole moment mu (Debye): 1.5928
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 677.7337
Zero-point vibrational energy (Hartree): 0.137931
Internal energy at 0 K (Hartree): -288.573089
Internal energy at 298.15 K (Hartree): -288.567103
Enthalpy at 298.15 K (Hartree): -288.566159
Free energy at 298.15 K (Hartree): -288.602558
Heat capacity at 298.15 K (cal/mol K): 23.807
Atomization energy at 0 K (kcal/mol): -1509.873877751
Atomization energy at 298.15 K (kcal/mol): -1520.338217835
Atomization enthalpy at 298.15 K (kcal/mol): -1529.229392856
Atomization free energy at 298.15 K (kcal/mol): -1403.998676744