Molecule SMILES: CCN1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.56686, 1.50425, 1.37005
Dipole moment mu (Debye): 0.8499
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 987.8404
Zero-point vibrational energy (Hartree): 0.165336
Internal energy at 0 K (Hartree): -327.825551
Internal energy at 298.15 K (Hartree): -327.818058
Enthalpy at 298.15 K (Hartree): -327.817114
Free energy at 298.15 K (Hartree): -327.8573
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1764.105384047
Atomization energy at 298.15 K (kcal/mol): -1776.290353809
Atomization enthalpy at 298.15 K (kcal/mol): -1786.959889336
Atomization free energy at 298.15 K (kcal/mol): -1637.162823383