Molecule SMILES: CC12CN1CC2(C)C
Rotational constants A, B, C (GHz): 2.70496, 2.04756, 1.74422
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 914.7076
Zero-point vibrational energy (Hartree): 0.187739
Internal energy at 0 K (Hartree): -329.095419
Internal energy at 298.15 K (Hartree): -329.086863
Enthalpy at 298.15 K (Hartree): -329.085919
Free energy at 298.15 K (Hartree): -329.127436
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1933.107362945
Atomization energy at 298.15 K (kcal/mol): -1946.402396128
Atomization enthalpy at 298.15 K (kcal/mol): -1958.257923665
Atomization free energy at 298.15 K (kcal/mol): -1792.962012921