Molecule SMILES: CCN1C2C3C(C)C2C13
Rotational constants A, B, C (GHz): 5.43171, 0.94607, 0.9327
Dipole moment mu (Debye): 1.1202
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1390.8588
Zero-point vibrational energy (Hartree): 0.193676
Internal energy at 0 K (Hartree): -367.117958
Internal energy at 298.15 K (Hartree): -367.109347
Enthalpy at 298.15 K (Hartree): -367.108403
Free energy at 298.15 K (Hartree): -367.151057
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -2043.402737348
Atomization energy at 298.15 K (kcal/mol): -2057.5524377891
Atomization enthalpy at 298.15 K (kcal/mol): -2070.000333822
Atomization free energy at 298.15 K (kcal/mol): -1894.809233657