Molecule SMILES: CCC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 2.82166, 1.3141, 1.14081
Dipole moment mu (Debye): 1.9453
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1210.3466
Zero-point vibrational energy (Hartree): 0.194217
Internal energy at 0 K (Hartree): -367.122225
Internal energy at 298.15 K (Hartree): -367.11355
Enthalpy at 298.15 K (Hartree): -367.112606
Free energy at 298.15 K (Hartree): -367.155447
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -2046.080318251
Atomization energy at 298.15 K (kcal/mol): -2060.189858116
Atomization enthalpy at 298.15 K (kcal/mol): -2072.637754149
Atomization free energy at 298.15 K (kcal/mol): -1897.563998167