Molecule SMILES: CC12CC1N1CC21
Rotational constants A, B, C (GHz): 5.20034, 2.65124, 2.2784
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 649.6229
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -288.552886
Internal energy at 298.15 K (Hartree): -288.546743
Enthalpy at 298.15 K (Hartree): -288.545799
Free energy at 298.15 K (Hartree): -288.582309
Heat capacity at 298.15 K (cal/mol K): 24.58
Atomization energy at 0 K (kcal/mol): -1497.196313424
Atomization energy at 298.15 K (kcal/mol): -1507.562134595
Atomization enthalpy at 298.15 K (kcal/mol): -1516.453309616
Atomization free energy at 298.15 K (kcal/mol): -1391.2922470031