Molecule SMILES: CCCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.68565, 1.04702, 0.95205
Dipole moment mu (Debye): 1.532
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1356.6467
Zero-point vibrational energy (Hartree): 0.194409
Internal energy at 0 K (Hartree): -367.12419
Internal energy at 298.15 K (Hartree): -367.115638
Enthalpy at 298.15 K (Hartree): -367.114694
Free energy at 298.15 K (Hartree): -367.157789
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -2047.3133734361
Atomization energy at 298.15 K (kcal/mol): -2061.5000969081
Atomization enthalpy at 298.15 K (kcal/mol): -2073.947992941
Atomization free energy at 298.15 K (kcal/mol): -1899.0336242451