Molecule SMILES: CC12CCC1(C)N2
Rotational constants A, B, C (GHz): 3.43423, 2.88908, 2.08348
Dipole moment mu (Debye): 1.8269
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 727.6135
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -289.811983
Internal energy at 298.15 K (Hartree): -289.804635
Enthalpy at 298.15 K (Hartree): -289.803691
Free energy at 298.15 K (Hartree): -289.842653
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1659.439392883
Atomization energy at 298.15 K (kcal/mol): -1670.8261711971
Atomization enthalpy at 298.15 K (kcal/mol): -1680.903338228
Atomization free energy at 298.15 K (kcal/mol): -1540.946868413