Molecule SMILES: CCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.83461, 1.40464, 1.37635
Dipole moment mu (Debye): 1.5612
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 989.2526
Zero-point vibrational energy (Hartree): 0.166234
Internal energy at 0 K (Hartree): -327.830917
Internal energy at 298.15 K (Hartree): -327.823802
Enthalpy at 298.15 K (Hartree): -327.822858
Free energy at 298.15 K (Hartree): -327.862253
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1767.472597341
Atomization energy at 298.15 K (kcal/mol): -1779.8947655051
Atomization enthalpy at 298.15 K (kcal/mol): -1790.564301032
Atomization free energy at 298.15 K (kcal/mol): -1640.2708754601