Molecule SMILES: CCC12CN1CC21CC1
Rotational constants A, B, C (GHz): 2.14696, 1.66011, 1.24112
Dipole moment mu (Debye): 1.5447
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1145.5874
Zero-point vibrational energy (Hartree): 0.194043
Internal energy at 0 K (Hartree): -367.15745
Internal energy at 298.15 K (Hartree): -367.148557
Enthalpy at 298.15 K (Hartree): -367.147613
Free energy at 298.15 K (Hartree): -367.190756
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -2068.184322776
Atomization energy at 298.15 K (kcal/mol): -2082.157065679
Atomization enthalpy at 298.15 K (kcal/mol): -2094.604961712
Atomization free energy at 298.15 K (kcal/mol): -1919.7207134481