Molecule SMILES: CCN1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.13234, 1.38839, 1.38269
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 988.4857
Zero-point vibrational energy (Hartree): 0.165929
Internal energy at 0 K (Hartree): -327.826459
Internal energy at 298.15 K (Hartree): -327.819385
Enthalpy at 298.15 K (Hartree): -327.818441
Free energy at 298.15 K (Hartree): -327.857696
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1764.675162219
Atomization energy at 298.15 K (kcal/mol): -1777.123058252
Atomization enthalpy at 298.15 K (kcal/mol): -1787.792593779
Atomization free energy at 298.15 K (kcal/mol): -1637.411316947