Molecule SMILES: CC1(CN2CC2)CN1
Rotational constants A, B, C (GHz): 4.13284, 1.28116, 1.19004
Dipole moment mu (Debye): 0.8352
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1105.2481
Zero-point vibrational energy (Hartree): 0.177042
Internal energy at 0 K (Hartree): -345.126415
Internal energy at 298.15 K (Hartree): -345.117968
Enthalpy at 298.15 K (Hartree): -345.117024
Free energy at 298.15 K (Hartree): -345.159506
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1803.953460565
Atomization energy at 298.15 K (kcal/mol): -1816.4277119761
Atomization enthalpy at 298.15 K (kcal/mol): -1827.690243508
Atomization free energy at 298.15 K (kcal/mol): -1670.859429174